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/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa: 1 curr_seq: _UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa: 1 curr_seq: _UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa: 1 curr_seq: _UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa: 1 curr_seq: _UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa: 1 curr_seq: _UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa: 1 curr_seq: _UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa: 1 curr_seq: _UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa: 1 curr_seq: _UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa: 1 curr_seq: _UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ADAMTS9-AS1_HuR-7355bb1f/inputs/seq.fa: 1 curr_seq: _UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAUGGGCAUCCUAUGGGGGAACCCCUUACAUGUGGAAUACGGUUUUUCUCCCCAAUUUAUUUUUAUAA 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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: -276.389519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.389519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.389519 (E_RNA) where: Base-Base interactions energy: -3.643 where: short stacking energy: -3.643 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -276.389519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.389519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.389519 (E_RNA) where: Base-Base interactions energy: -3.643 where: short stacking energy: -3.643 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -276.389519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.389519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.389519 (E_RNA) where: Base-Base interactions energy: -3.643 where: short stacking energy: -3.643 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -276.389519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.389519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.389519 (E_RNA) where: Base-Base interactions energy: -3.643 where: short stacking energy: -3.643 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -276.389519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.389519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.389519 (E_RNA) where: Base-Base interactions energy: -3.643 where: short stacking energy: -3.643 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -276.389519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.389519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.389519 (E_RNA) where: Base-Base interactions energy: -3.643 where: short stacking energy: -3.643 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -276.389519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.389519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.389519 (E_RNA) where: Base-Base interactions energy: -3.643 where: short stacking energy: -3.643 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -276.389519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.389519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.389519 (E_RNA) where: Base-Base interactions energy: -3.643 where: short stacking energy: -3.643 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -276.389519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.389519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.389519 (E_RNA) where: Base-Base interactions energy: -3.643 where: short stacking energy: -3.643 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -276.389519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.389519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.389519 (E_RNA) where: Base-Base interactions energy: -3.643 where: short stacking energy: -3.643 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -374.393283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.393283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.393283 (E_RNA) where: Base-Base interactions energy: -179.074 where: short stacking energy: -143.882 Base-Backbone interact. energy: -0.929 local terms energy: -194.390311 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -25.997 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -358.011842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.011842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.011842 (E_RNA) where: Base-Base interactions energy: -166.532 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.051 local terms energy: -191.428794 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -447.352038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.352038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.352038 (E_RNA) where: Base-Base interactions energy: -262.346 where: short stacking energy: -135.797 Base-Backbone interact. energy: -1.304 local terms energy: -183.702202 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -303.561924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.561924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.561924 (E_RNA) where: Base-Base interactions energy: -117.267 where: short stacking energy: -113.744 Base-Backbone interact. energy: -0.060 local terms energy: -186.235376 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -298.155925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.155925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.155925 (E_RNA) where: Base-Base interactions energy: -132.511 where: short stacking energy: -101.436 Base-Backbone interact. energy: -0.513 local terms energy: -165.131438 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -274.751413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.751413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.751413 (E_RNA) where: Base-Base interactions energy: -5.043 where: short stacking energy: -5.043 Base-Backbone interact. energy: -0.000 local terms energy: -269.707867 where: bonds (distance) C4'-P energy: -67.539 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -58.414 tors. eta vs tors. theta energy: -30.794 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: 2 Temperature: 1.200000 Total energy: -275.388620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.388620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.388620 (E_RNA) where: Base-Base interactions energy: -5.643 where: short stacking energy: -5.643 Base-Backbone interact. energy: -0.000 local terms energy: -269.745073 where: bonds (distance) C4'-P energy: -67.539 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -58.414 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -275.253646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.253646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.253646 (E_RNA) where: Base-Base interactions energy: -5.643 where: short stacking energy: -5.643 Base-Backbone interact. energy: -0.000 local terms energy: -269.610099 where: bonds (distance) C4'-P energy: -67.539 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -58.279 tors. eta vs tors. theta energy: -30.831 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -278.568575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.568575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.568575 (E_RNA) where: Base-Base interactions energy: -126.196 where: short stacking energy: -85.332 Base-Backbone interact. energy: -0.880 local terms energy: -151.492774 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -7.591 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -275.453646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.453646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.453646 (E_RNA) where: Base-Base interactions energy: -5.843 where: short stacking energy: -5.843 Base-Backbone interact. energy: -0.000 local terms energy: -269.610099 where: bonds (distance) C4'-P energy: -67.539 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -58.279 tors. eta vs tors. theta energy: -30.831 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: 3 Temperature: 0.900000 Total energy: -403.553297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.553297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.553297 (E_RNA) where: Base-Base interactions energy: -187.338 where: short stacking energy: -161.025 Base-Backbone interact. energy: 2.585 local terms energy: -218.800021 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -42.983 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -540.127935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.127935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.127935 (E_RNA) where: Base-Base interactions energy: -342.613 where: short stacking energy: -164.621 Base-Backbone interact. energy: 0.212 local terms energy: -197.726546 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -348.448912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.448912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.448912 (E_RNA) where: Base-Base interactions energy: -151.572 where: short stacking energy: -115.339 Base-Backbone interact. energy: -0.968 local terms energy: -195.908631 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -338.007061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.007061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.007061 (E_RNA) where: Base-Base interactions energy: -172.071 where: short stacking energy: -118.544 Base-Backbone interact. energy: -0.502 local terms energy: -165.433404 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -315.449580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.449580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.449580 (E_RNA) where: Base-Base interactions energy: -136.912 where: short stacking energy: -103.465 Base-Backbone interact. energy: -0.291 local terms energy: -178.246814 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -243.531171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.531171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.531171 (E_RNA) where: Base-Base interactions energy: -97.326 where: short stacking energy: -62.835 Base-Backbone interact. energy: -0.841 local terms energy: -145.363828 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: 3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -284.561034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.561034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.561034 (E_RNA) where: Base-Base interactions energy: -129.007 where: short stacking energy: -77.723 Base-Backbone interact. energy: -1.032 local terms energy: -154.522198 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -3.799 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -289.282781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.282781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.282781 (E_RNA) where: Base-Base interactions energy: -134.729 where: short stacking energy: -68.783 Base-Backbone interact. energy: 0.027 local terms energy: -154.581561 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -232.990801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.990801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.990801 (E_RNA) where: Base-Base interactions energy: -106.077 where: short stacking energy: -49.054 Base-Backbone interact. energy: 1.473 local terms energy: -128.386948 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -32.380 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -212.017224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.017224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.017224 (E_RNA) where: Base-Base interactions energy: -95.563 where: short stacking energy: -65.676 Base-Backbone interact. energy: 4.830 local terms energy: -121.283887 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -525.763500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.763500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.763500 (E_RNA) where: Base-Base interactions energy: -317.731 where: short stacking energy: -157.490 Base-Backbone interact. energy: -2.663 local terms energy: -205.368986 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -398.765333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.765333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.765333 (E_RNA) where: Base-Base interactions energy: -197.168 where: short stacking energy: -162.092 Base-Backbone interact. energy: 0.397 local terms energy: -201.994532 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -26.156 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: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -376.668301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.668301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.668301 (E_RNA) where: Base-Base interactions energy: -201.112 where: short stacking energy: -128.087 Base-Backbone interact. energy: -0.722 local terms energy: -174.834607 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -393.497513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.497513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.497513 (E_RNA) where: Base-Base interactions energy: -217.688 where: short stacking energy: -107.250 Base-Backbone interact. energy: 1.691 local terms energy: -177.500937 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -15.655 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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -284.360033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.360033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.360033 (E_RNA) where: Base-Base interactions energy: -125.852 where: short stacking energy: -87.426 Base-Backbone interact. energy: -3.946 local terms energy: -154.561209 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -308.635822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.635822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.635822 (E_RNA) where: Base-Base interactions energy: -145.681 where: short stacking energy: -88.120 Base-Backbone interact. energy: -0.215 local terms energy: -162.739662 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -300.903027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.903027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.903027 (E_RNA) where: Base-Base interactions energy: -149.741 where: short stacking energy: -100.044 Base-Backbone interact. energy: 0.202 local terms energy: -151.364224 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -306.560890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.560890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.560890 (E_RNA) where: Base-Base interactions energy: -153.499 where: short stacking energy: -94.452 Base-Backbone interact. energy: -0.692 local terms energy: -152.369841 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -209.851881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.851881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.851881 (E_RNA) where: Base-Base interactions energy: -71.766 where: short stacking energy: -40.396 Base-Backbone interact. energy: 2.501 local terms energy: -140.587287 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: 2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -196.928511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.928511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.928511 (E_RNA) where: Base-Base interactions energy: -94.529 where: short stacking energy: -67.594 Base-Backbone interact. energy: -0.260 local terms energy: -102.139589 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -591.782385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.782385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.782385 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -181.668 Base-Backbone interact. energy: -0.266 local terms energy: -203.803026 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -40.933 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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -467.042093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.042093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.042093 (E_RNA) where: Base-Base interactions energy: -266.953 where: short stacking energy: -147.178 Base-Backbone interact. energy: 0.935 local terms energy: -201.024281 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -401.474672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.474672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.474672 (E_RNA) where: Base-Base interactions energy: -224.050 where: short stacking energy: -122.603 Base-Backbone interact. energy: -0.365 local terms energy: -177.060361 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -383.188885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.188885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.188885 (E_RNA) where: Base-Base interactions energy: -199.756 where: short stacking energy: -113.709 Base-Backbone interact. energy: -0.752 local terms energy: -182.680747 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -20.880 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: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -353.244992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.244992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.244992 (E_RNA) where: Base-Base interactions energy: -170.574 where: short stacking energy: -117.195 Base-Backbone interact. energy: 0.113 local terms energy: -182.784130 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -368.061538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.061538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.061538 (E_RNA) where: Base-Base interactions energy: -196.871 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.303 local terms energy: -170.886990 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -338.849507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.849507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.849507 (E_RNA) where: Base-Base interactions energy: -183.203 where: short stacking energy: -100.083 Base-Backbone interact. energy: 0.162 local terms energy: -155.807689 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -15.382 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -320.508348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.508348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.508348 (E_RNA) where: Base-Base interactions energy: -179.273 where: short stacking energy: -83.860 Base-Backbone interact. energy: -1.081 local terms energy: -140.153849 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: 1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -267.226825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.226825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.226825 (E_RNA) where: Base-Base interactions energy: -133.314 where: short stacking energy: -72.080 Base-Backbone interact. energy: -3.741 local terms energy: -130.171963 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -38.897 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -201.538133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.538133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.538133 (E_RNA) where: Base-Base interactions energy: -63.488 where: short stacking energy: -55.574 Base-Backbone interact. energy: -1.459 local terms energy: -136.591283 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -7.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -583.392613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.392613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.392613 (E_RNA) where: Base-Base interactions energy: -377.974 where: short stacking energy: -167.170 Base-Backbone interact. energy: -2.141 local terms energy: -203.276828 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -490.560135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.560135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.560135 (E_RNA) where: Base-Base interactions energy: -304.456 where: short stacking energy: -143.413 Base-Backbone interact. energy: -1.418 local terms energy: -184.685464 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -457.033378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.033378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.033378 (E_RNA) where: Base-Base interactions energy: -269.474 where: short stacking energy: -144.869 Base-Backbone interact. energy: -0.920 local terms energy: -186.640074 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -411.035312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.035312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.035312 (E_RNA) where: Base-Base interactions energy: -216.564 where: short stacking energy: -146.912 Base-Backbone interact. energy: -0.251 local terms energy: -194.219664 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -440.776016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.776016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.776016 (E_RNA) where: Base-Base interactions energy: -259.581 where: short stacking energy: -128.811 Base-Backbone interact. energy: -1.169 local terms energy: -180.026007 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -25.882 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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -317.650192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.650192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.650192 (E_RNA) where: Base-Base interactions energy: -158.915 where: short stacking energy: -103.408 Base-Backbone interact. energy: -1.442 local terms energy: -157.293575 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -16.456 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: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -405.551598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.551598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.551598 (E_RNA) where: Base-Base interactions energy: -224.921 where: short stacking energy: -118.290 Base-Backbone interact. energy: -0.479 local terms energy: -180.151598 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -21.224 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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -275.767770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.767770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.767770 (E_RNA) where: Base-Base interactions energy: -128.342 where: short stacking energy: -85.125 Base-Backbone interact. energy: 1.005 local terms energy: -148.431301 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -216.535539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.535539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.535539 (E_RNA) where: Base-Base interactions energy: -86.789 where: short stacking energy: -67.818 Base-Backbone interact. energy: -0.556 local terms energy: -129.190753 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -287.699605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.699605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.699605 (E_RNA) where: Base-Base interactions energy: -160.218 where: short stacking energy: -71.926 Base-Backbone interact. energy: 0.840 local terms energy: -128.320820 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -2.362 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: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -585.997860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.997860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.997860 (E_RNA) where: Base-Base interactions energy: -363.430 where: short stacking energy: -168.207 Base-Backbone interact. energy: -1.450 local terms energy: -221.117930 where: bonds (distance) C4'-P energy: -53.933 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -495.503645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.503645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.503645 (E_RNA) where: Base-Base interactions energy: -313.887 where: short stacking energy: -140.189 Base-Backbone interact. energy: -1.033 local terms energy: -180.582808 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -27.308 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: 7 Temperature: 1.000000 Total energy: -518.084194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.084194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.084194 (E_RNA) where: Base-Base interactions energy: -323.018 where: short stacking energy: -150.281 Base-Backbone interact. energy: -1.571 local terms energy: -193.495384 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -411.838730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.838730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.838730 (E_RNA) where: Base-Base interactions energy: -223.762 where: short stacking energy: -129.324 Base-Backbone interact. energy: -2.455 local terms energy: -185.622280 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -457.313737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.313737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.313737 (E_RNA) where: Base-Base interactions energy: -259.840 where: short stacking energy: -123.021 Base-Backbone interact. energy: 0.395 local terms energy: -197.868479 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -451.125547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.125547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.125547 (E_RNA) where: Base-Base interactions energy: -281.476 where: short stacking energy: -134.172 Base-Backbone interact. energy: -0.162 local terms energy: -169.487203 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -286.088066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.088066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.088066 (E_RNA) where: Base-Base interactions energy: -134.678 where: short stacking energy: -87.557 Base-Backbone interact. energy: -0.618 local terms energy: -150.792036 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -270.679545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.679545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.679545 (E_RNA) where: Base-Base interactions energy: -130.157 where: short stacking energy: -71.956 Base-Backbone interact. energy: -1.909 local terms energy: -138.614265 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -275.868637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.868637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.868637 (E_RNA) where: Base-Base interactions energy: -127.999 where: short stacking energy: -57.027 Base-Backbone interact. energy: -0.390 local terms energy: -147.479235 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -293.422882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.422882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.422882 (E_RNA) where: Base-Base interactions energy: -170.147 where: short stacking energy: -71.749 Base-Backbone interact. energy: 3.045 local terms energy: -126.321186 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: 7.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -557.312473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.312473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.312473 (E_RNA) where: Base-Base interactions energy: -345.372 where: short stacking energy: -156.969 Base-Backbone interact. energy: -2.269 local terms energy: -209.670853 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -505.841087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.841087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.841087 (E_RNA) where: Base-Base interactions energy: -308.717 where: short stacking energy: -123.336 Base-Backbone interact. energy: -1.349 local terms energy: -195.775640 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -541.016144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.016144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.016144 (E_RNA) where: Base-Base interactions energy: -351.369 where: short stacking energy: -145.231 Base-Backbone interact. energy: -2.110 local terms energy: -187.536508 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -456.647328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.647328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.647328 (E_RNA) where: Base-Base interactions energy: -271.385 where: short stacking energy: -119.878 Base-Backbone interact. energy: -2.006 local terms energy: -183.256543 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -27.377 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: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -492.373846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.373846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.373846 (E_RNA) where: Base-Base interactions energy: -319.019 where: short stacking energy: -151.033 Base-Backbone interact. energy: -0.883 local terms energy: -172.472189 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -428.186496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.186496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.186496 (E_RNA) where: Base-Base interactions energy: -260.182 where: short stacking energy: -127.676 Base-Backbone interact. energy: -0.907 local terms energy: -167.097693 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -22.858 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: 8 Temperature: 1.200000 Total energy: -292.674570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.674570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.674570 (E_RNA) where: Base-Base interactions energy: -142.250 where: short stacking energy: -95.929 Base-Backbone interact. energy: 1.041 local terms energy: -151.465766 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -312.445494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.445494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.445494 (E_RNA) where: Base-Base interactions energy: -178.285 where: short stacking energy: -96.783 Base-Backbone interact. energy: -2.325 local terms energy: -131.836073 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -4.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -248.911239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.911239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.911239 (E_RNA) where: Base-Base interactions energy: -110.976 where: short stacking energy: -70.823 Base-Backbone interact. energy: 0.938 local terms energy: -138.873311 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: 9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -238.735212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.735212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.735212 (E_RNA) where: Base-Base interactions energy: -110.594 where: short stacking energy: -70.714 Base-Backbone interact. energy: 1.502 local terms energy: -129.642690 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: 1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -616.277752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.277752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.277752 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -194.604 Base-Backbone interact. energy: -0.698 local terms energy: -211.426403 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -592.585633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.585633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.585633 (E_RNA) where: Base-Base interactions energy: -375.957 where: short stacking energy: -168.852 Base-Backbone interact. energy: -2.285 local terms energy: -214.343662 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -51.456 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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -494.414481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.414481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.414481 (E_RNA) where: Base-Base interactions energy: -296.037 where: short stacking energy: -145.431 Base-Backbone interact. energy: -1.092 local terms energy: -197.284941 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -508.690523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.690523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.690523 (E_RNA) where: Base-Base interactions energy: -317.114 where: short stacking energy: -168.607 Base-Backbone interact. energy: -1.543 local terms energy: -190.033554 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -35.203 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: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -470.357629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.357629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.357629 (E_RNA) where: Base-Base interactions energy: -311.809 where: short stacking energy: -120.430 Base-Backbone interact. energy: 2.465 local terms energy: -161.014112 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -454.547890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.547890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.547890 (E_RNA) where: Base-Base interactions energy: -279.864 where: short stacking energy: -130.780 Base-Backbone interact. energy: 3.739 local terms energy: -178.423387 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -391.305016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.305016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.305016 (E_RNA) where: Base-Base interactions energy: -234.724 where: short stacking energy: -114.350 Base-Backbone interact. energy: -1.685 local terms energy: -154.896541 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -325.967748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.967748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.967748 (E_RNA) where: Base-Base interactions energy: -197.040 where: short stacking energy: -105.885 Base-Backbone interact. energy: -0.060 local terms energy: -128.867484 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -14.532 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: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -313.631224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.631224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.631224 (E_RNA) where: Base-Base interactions energy: -167.703 where: short stacking energy: -97.942 Base-Backbone interact. energy: -0.024 local terms energy: -145.904416 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -7.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -218.263664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.263664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.263664 (E_RNA) where: Base-Base interactions energy: -80.533 where: short stacking energy: -54.151 Base-Backbone interact. energy: -1.297 local terms energy: -136.433772 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -645.083513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.083513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.083513 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -207.238 Base-Backbone interact. energy: -2.759 local terms energy: -221.927929 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -59.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -589.389366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.389366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.389366 (E_RNA) where: Base-Base interactions energy: -372.181 where: short stacking energy: -179.338 Base-Backbone interact. energy: -3.193 local terms energy: -214.015192 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -521.561926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.561926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.561926 (E_RNA) where: Base-Base interactions energy: -323.358 where: short stacking energy: -146.189 Base-Backbone interact. energy: -0.347 local terms energy: -197.856844 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -32.570 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -500.970811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.970811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.970811 (E_RNA) where: Base-Base interactions energy: -318.664 where: short stacking energy: -151.029 Base-Backbone interact. energy: -5.897 local terms energy: -176.409379 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -494.128895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.128895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.128895 (E_RNA) where: Base-Base interactions energy: -310.618 where: short stacking energy: -144.344 Base-Backbone interact. energy: -0.328 local terms energy: -183.182753 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -517.182466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.182466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.182466 (E_RNA) where: Base-Base interactions energy: -332.999 where: short stacking energy: -143.464 Base-Backbone interact. energy: -1.037 local terms energy: -183.146734 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -319.114585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.114585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.114585 (E_RNA) where: Base-Base interactions energy: -174.627 where: short stacking energy: -97.944 Base-Backbone interact. energy: -0.305 local terms energy: -144.182600 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -352.661721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.661721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.661721 (E_RNA) where: Base-Base interactions energy: -198.073 where: short stacking energy: -101.152 Base-Backbone interact. energy: -0.481 local terms energy: -154.107120 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -239.766367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.766367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.766367 (E_RNA) where: Base-Base interactions energy: -81.470 where: short stacking energy: -65.254 Base-Backbone interact. energy: -1.669 local terms energy: -156.626543 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -9.518 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: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -234.264904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.264904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.264904 (E_RNA) where: Base-Base interactions energy: -86.292 where: short stacking energy: -55.393 Base-Backbone interact. energy: 1.820 local terms energy: -149.792886 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -1.167 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: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -660.292369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.292369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.292369 (E_RNA) where: Base-Base interactions energy: -430.049 where: short stacking energy: -203.665 Base-Backbone interact. energy: -2.269 local terms energy: -227.973779 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -57.621 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: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -580.523759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.523759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523759 (E_RNA) where: Base-Base interactions energy: -371.889 where: short stacking energy: -159.023 Base-Backbone interact. energy: -2.561 local terms energy: -206.074285 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -553.197060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.197060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.197060 (E_RNA) where: Base-Base interactions energy: -351.541 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.380 local terms energy: -201.276016 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -39.597 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: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -530.624920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.624920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.624920 (E_RNA) where: Base-Base interactions energy: -359.016 where: short stacking energy: -160.917 Base-Backbone interact. energy: 0.725 local terms energy: -172.333796 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -443.322495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.322495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.322495 (E_RNA) where: Base-Base interactions energy: -274.104 where: short stacking energy: -112.407 Base-Backbone interact. energy: 1.177 local terms energy: -170.394906 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -18.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -521.629838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.629838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.629838 (E_RNA) where: Base-Base interactions energy: -336.714 where: short stacking energy: -150.247 Base-Backbone interact. energy: 0.967 local terms energy: -185.882463 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -43.130 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: 11 Temperature: 1.200000 Total energy: -322.656182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.656182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.656182 (E_RNA) where: Base-Base interactions energy: -168.753 where: short stacking energy: -94.080 Base-Backbone interact. energy: -1.901 local terms energy: -152.001706 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -16.138 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: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -346.121303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.121303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.121303 (E_RNA) where: Base-Base interactions energy: -205.821 where: short stacking energy: -106.740 Base-Backbone interact. energy: 1.578 local terms energy: -141.878114 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -14.480 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: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -217.354041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.354041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.354041 (E_RNA) where: Base-Base interactions energy: -76.455 where: short stacking energy: -61.387 Base-Backbone interact. energy: -0.876 local terms energy: -140.023530 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: 2.970 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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -248.217431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.217431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.217431 (E_RNA) where: Base-Base interactions energy: -121.721 where: short stacking energy: -71.974 Base-Backbone interact. energy: -2.132 local terms energy: -124.364912 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: 1.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -665.470484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.470484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.470484 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -201.473 Base-Backbone interact. energy: -1.104 local terms energy: -244.262164 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -62.071 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: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -578.286099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.286099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.286099 (E_RNA) where: Base-Base interactions energy: -362.989 where: short stacking energy: -158.790 Base-Backbone interact. energy: -1.710 local terms energy: -213.586749 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -510.384953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.384953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.384953 (E_RNA) where: Base-Base interactions energy: -297.601 where: short stacking energy: -128.513 Base-Backbone interact. energy: -0.848 local terms energy: -211.936538 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -532.121667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.121667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.121667 (E_RNA) where: Base-Base interactions energy: -338.441 where: short stacking energy: -157.331 Base-Backbone interact. energy: -1.475 local terms energy: -192.205498 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -516.986405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.986405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.986405 (E_RNA) where: Base-Base interactions energy: -336.540 where: short stacking energy: -150.874 Base-Backbone interact. energy: 3.623 local terms energy: -184.069375 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -419.216793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.216793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.216793 (E_RNA) where: Base-Base interactions energy: -252.571 where: short stacking energy: -119.312 Base-Backbone interact. energy: -1.375 local terms energy: -165.269843 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -370.541517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.541517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.541517 (E_RNA) where: Base-Base interactions energy: -213.545 where: short stacking energy: -100.534 Base-Backbone interact. energy: -0.834 local terms energy: -156.162540 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -23.140 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: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -356.029915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.029915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.029915 (E_RNA) where: Base-Base interactions energy: -201.483 where: short stacking energy: -97.864 Base-Backbone interact. energy: -1.017 local terms energy: -153.529990 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -211.375400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.375400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.375400 (E_RNA) where: Base-Base interactions energy: -80.558 where: short stacking energy: -75.320 Base-Backbone interact. energy: -0.789 local terms energy: -130.029161 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -226.372295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.372295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.372295 (E_RNA) where: Base-Base interactions energy: -92.777 where: short stacking energy: -51.293 Base-Backbone interact. energy: 0.498 local terms energy: -134.092775 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -676.281620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.281620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.281620 (E_RNA) where: Base-Base interactions energy: -447.935 where: short stacking energy: -196.937 Base-Backbone interact. energy: 3.280 local terms energy: -231.626404 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -32.951 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: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -594.250767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.250767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.250767 (E_RNA) where: Base-Base interactions energy: -373.080 where: short stacking energy: -181.428 Base-Backbone interact. energy: -0.285 local terms energy: -220.886043 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -485.274556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.274556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.274556 (E_RNA) where: Base-Base interactions energy: -294.747 where: short stacking energy: -139.561 Base-Backbone interact. energy: -0.523 local terms energy: -190.004147 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -25.685 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: 13 Temperature: 1.050000 Total energy: -522.050034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.050034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.050034 (E_RNA) where: Base-Base interactions energy: -319.029 where: short stacking energy: -148.357 Base-Backbone interact. energy: 0.964 local terms energy: -203.984909 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -36.603 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: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -519.443754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.443754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.443754 (E_RNA) where: Base-Base interactions energy: -333.182 where: short stacking energy: -151.409 Base-Backbone interact. energy: 1.474 local terms energy: -187.735605 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -395.701255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.701255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.701255 (E_RNA) where: Base-Base interactions energy: -226.573 where: short stacking energy: -125.117 Base-Backbone interact. energy: -1.345 local terms energy: -167.783892 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -410.505747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.505747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.505747 (E_RNA) where: Base-Base interactions energy: -237.214 where: short stacking energy: -117.944 Base-Backbone interact. energy: -2.246 local terms energy: -171.046096 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -410.786384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.786384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.786384 (E_RNA) where: Base-Base interactions energy: -276.610 where: short stacking energy: -115.212 Base-Backbone interact. energy: -0.693 local terms energy: -133.483795 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -4.686 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -228.470569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.470569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.470569 (E_RNA) where: Base-Base interactions energy: -89.049 where: short stacking energy: -66.477 Base-Backbone interact. energy: -0.315 local terms energy: -139.106109 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -203.260209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.260209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.260209 (E_RNA) where: Base-Base interactions energy: -68.062 where: short stacking energy: -66.827 Base-Backbone interact. energy: 0.889 local terms energy: -136.087972 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: 3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -674.608998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.608998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.608998 (E_RNA) where: Base-Base interactions energy: -451.720 where: short stacking energy: -209.547 Base-Backbone interact. energy: -1.088 local terms energy: -221.801669 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -50.907 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: 14 Temperature: 0.950000 Total energy: -596.830709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.830709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.830709 (E_RNA) where: Base-Base interactions energy: -378.566 where: short stacking energy: -182.157 Base-Backbone interact. energy: -1.584 local terms energy: -216.681053 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -598.362043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.362043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.362043 (E_RNA) where: Base-Base interactions energy: -395.970 where: short stacking energy: -171.936 Base-Backbone interact. energy: 0.332 local terms energy: -202.723810 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -38.558 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -499.547258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.547258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.547258 (E_RNA) where: Base-Base interactions energy: -311.285 where: short stacking energy: -140.714 Base-Backbone interact. energy: -0.547 local terms energy: -187.715042 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -31.957 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: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -557.116544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.116544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.116544 (E_RNA) where: Base-Base interactions energy: -367.886 where: short stacking energy: -146.436 Base-Backbone interact. energy: -1.146 local terms energy: -188.084956 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -385.565518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.565518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.565518 (E_RNA) where: Base-Base interactions energy: -235.010 where: short stacking energy: -104.283 Base-Backbone interact. energy: -0.014 local terms energy: -150.541417 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -11.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -447.302754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.302754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.302754 (E_RNA) where: Base-Base interactions energy: -280.330 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.977 local terms energy: -165.995680 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -369.868907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.868907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.868907 (E_RNA) where: Base-Base interactions energy: -222.707 where: short stacking energy: -87.576 Base-Backbone interact. energy: 2.477 local terms energy: -149.638245 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -292.666504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.666504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.666504 (E_RNA) where: Base-Base interactions energy: -165.295 where: short stacking energy: -79.959 Base-Backbone interact. energy: -0.008 local terms energy: -127.363767 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -182.665424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.665424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.665424 (E_RNA) where: Base-Base interactions energy: -58.030 where: short stacking energy: -53.453 Base-Backbone interact. energy: 0.632 local terms energy: -125.267383 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: 8.721 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: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -683.113885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.113885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.113885 (E_RNA) where: Base-Base interactions energy: -446.130 where: short stacking energy: -198.231 Base-Backbone interact. energy: -1.647 local terms energy: -235.336775 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -635.610243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.610243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.610243 (E_RNA) where: Base-Base interactions energy: -432.063 where: short stacking energy: -180.518 Base-Backbone interact. energy: -0.692 local terms energy: -202.855130 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -566.909838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.909838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.909838 (E_RNA) where: Base-Base interactions energy: -365.509 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.417 local terms energy: -200.983939 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -600.408745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.408745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.408745 (E_RNA) where: Base-Base interactions energy: -413.494 where: short stacking energy: -154.605 Base-Backbone interact. energy: 0.385 local terms energy: -187.299639 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -41.944 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: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -441.684327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.684327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.684327 (E_RNA) where: Base-Base interactions energy: -275.782 where: short stacking energy: -133.081 Base-Backbone interact. energy: 0.369 local terms energy: -166.271820 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -468.931126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.931126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.931126 (E_RNA) where: Base-Base interactions energy: -307.486 where: short stacking energy: -128.472 Base-Backbone interact. energy: -0.119 local terms energy: -161.326330 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -348.646837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.646837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.646837 (E_RNA) where: Base-Base interactions energy: -201.138 where: short stacking energy: -94.514 Base-Backbone interact. energy: -1.095 local terms energy: -146.413958 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -375.643817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.643817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.643817 (E_RNA) where: Base-Base interactions energy: -205.944 where: short stacking energy: -84.496 Base-Backbone interact. energy: -1.284 local terms energy: -168.415672 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -272.048292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.048292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.048292 (E_RNA) where: Base-Base interactions energy: -130.725 where: short stacking energy: -69.662 Base-Backbone interact. energy: 2.934 local terms energy: -144.257183 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -200.816295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.816295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.816295 (E_RNA) where: Base-Base interactions energy: -67.652 where: short stacking energy: -60.395 Base-Backbone interact. energy: -1.170 local terms energy: -131.993859 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -660.736064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.736064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.736064 (E_RNA) where: Base-Base interactions energy: -429.432 where: short stacking energy: -190.561 Base-Backbone interact. energy: -1.730 local terms energy: -229.573825 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -49.692 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: 16 Temperature: 0.950000 Total energy: -644.929274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.929274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.929274 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -185.049 Base-Backbone interact. energy: -0.739 local terms energy: -205.753920 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -50.893 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: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -629.433929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.433929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.433929 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -163.068 Base-Backbone interact. energy: -2.036 local terms energy: -197.850351 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -582.461446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.461446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.461446 (E_RNA) where: Base-Base interactions energy: -387.987 where: short stacking energy: -178.806 Base-Backbone interact. energy: 0.247 local terms energy: -194.721867 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -491.394269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.394269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.394269 (E_RNA) where: Base-Base interactions energy: -318.166 where: short stacking energy: -130.884 Base-Backbone interact. energy: -1.465 local terms energy: -171.762660 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -34.760 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: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -392.975389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.975389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.975389 (E_RNA) where: Base-Base interactions energy: -238.359 where: short stacking energy: -128.331 Base-Backbone interact. energy: 0.874 local terms energy: -155.489599 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -18.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -367.640761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.640761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.640761 (E_RNA) where: Base-Base interactions energy: -211.141 where: short stacking energy: -105.509 Base-Backbone interact. energy: -2.083 local terms energy: -154.416261 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -315.195626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.195626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.195626 (E_RNA) where: Base-Base interactions energy: -168.965 where: short stacking energy: -96.928 Base-Backbone interact. energy: -1.036 local terms energy: -145.194054 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -267.747617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.747617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.747617 (E_RNA) where: Base-Base interactions energy: -130.601 where: short stacking energy: -81.003 Base-Backbone interact. energy: -1.730 local terms energy: -135.415869 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -286.602822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.602822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.602822 (E_RNA) where: Base-Base interactions energy: -158.646 where: short stacking energy: -77.281 Base-Backbone interact. energy: -1.042 local terms energy: -126.915558 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -655.985056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.985056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.985056 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -184.228 Base-Backbone interact. energy: -1.050 local terms energy: -228.738708 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -658.280145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.280145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.280145 (E_RNA) where: Base-Base interactions energy: -443.602 where: short stacking energy: -190.016 Base-Backbone interact. energy: -0.911 local terms energy: -213.767758 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -22.783 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: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -669.679307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.679307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.679307 (E_RNA) where: Base-Base interactions energy: -458.596 where: short stacking energy: -170.972 Base-Backbone interact. energy: -1.091 local terms energy: -209.992486 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -45.675 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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -598.281588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.281588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.281588 (E_RNA) where: Base-Base interactions energy: -381.681 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.294 local terms energy: -216.305846 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -35.226 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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -498.845497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.845497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.845497 (E_RNA) where: Base-Base interactions energy: -306.843 where: short stacking energy: -153.658 Base-Backbone interact. energy: 0.255 local terms energy: -192.257336 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -388.092159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.092159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.092159 (E_RNA) where: Base-Base interactions energy: -214.501 where: short stacking energy: -109.527 Base-Backbone interact. energy: 1.288 local terms energy: -174.878865 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -333.683664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.683664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.683664 (E_RNA) where: Base-Base interactions energy: -176.457 where: short stacking energy: -79.558 Base-Backbone interact. energy: 4.004 local terms energy: -161.231526 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -323.165335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.165335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.165335 (E_RNA) where: Base-Base interactions energy: -175.521 where: short stacking energy: -110.976 Base-Backbone interact. energy: -0.092 local terms energy: -147.552442 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -344.630797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.630797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.630797 (E_RNA) where: Base-Base interactions energy: -212.965 where: short stacking energy: -100.563 Base-Backbone interact. energy: -0.870 local terms energy: -130.796299 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -247.203824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.203824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.203824 (E_RNA) where: Base-Base interactions energy: -123.313 where: short stacking energy: -77.044 Base-Backbone interact. energy: -0.441 local terms energy: -123.449717 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -5.477 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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -664.831437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.831437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.831437 (E_RNA) where: Base-Base interactions energy: -437.290 where: short stacking energy: -177.361 Base-Backbone interact. energy: -1.221 local terms energy: -226.320481 where: bonds (distance) C4'-P energy: -54.722 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -636.897608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.897608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.897608 (E_RNA) where: Base-Base interactions energy: -401.404 where: short stacking energy: -191.799 Base-Backbone interact. energy: -3.214 local terms energy: -232.279711 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -29.813 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: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -692.430808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.430808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.430808 (E_RNA) where: Base-Base interactions energy: -485.927 where: short stacking energy: -195.642 Base-Backbone interact. energy: -0.367 local terms energy: -206.137424 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -53.811 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: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -591.634687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.634687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.634687 (E_RNA) where: Base-Base interactions energy: -388.606 where: short stacking energy: -159.631 Base-Backbone interact. energy: -1.402 local terms energy: -201.626641 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -39.313 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: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -499.938919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.938919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.938919 (E_RNA) where: Base-Base interactions energy: -306.525 where: short stacking energy: -145.853 Base-Backbone interact. energy: -1.684 local terms energy: -191.729981 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -399.496386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.496386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.496386 (E_RNA) where: Base-Base interactions energy: -224.473 where: short stacking energy: -115.328 Base-Backbone interact. energy: -1.732 local terms energy: -173.291329 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -328.679464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.679464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.679464 (E_RNA) where: Base-Base interactions energy: -173.064 where: short stacking energy: -98.019 Base-Backbone interact. energy: -0.482 local terms energy: -155.133268 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -325.113710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.113710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.113710 (E_RNA) where: Base-Base interactions energy: -167.865 where: short stacking energy: -92.821 Base-Backbone interact. energy: -0.793 local terms energy: -156.454832 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -305.398901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.398901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.398901 (E_RNA) where: Base-Base interactions energy: -175.777 where: short stacking energy: -103.437 Base-Backbone interact. energy: -0.943 local terms energy: -128.678318 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -189.271494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.271494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.271494 (E_RNA) where: Base-Base interactions energy: -67.143 where: short stacking energy: -53.652 Base-Backbone interact. energy: 2.322 local terms energy: -124.450648 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: 10.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -686.109757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.109757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.109757 (E_RNA) where: Base-Base interactions energy: -455.733 where: short stacking energy: -177.614 Base-Backbone interact. energy: -1.844 local terms energy: -228.533609 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -697.794499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.794499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.794499 (E_RNA) where: Base-Base interactions energy: -477.775 where: short stacking energy: -199.543 Base-Backbone interact. energy: -0.585 local terms energy: -219.434100 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -49.469 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: 19 Temperature: 1.000000 Total energy: -589.725796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.725796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.725796 (E_RNA) where: Base-Base interactions energy: -375.670 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.317 local terms energy: -213.738985 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -29.504 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -571.843372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.843372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.843372 (E_RNA) where: Base-Base interactions energy: -359.640 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.809 local terms energy: -211.394363 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -502.236833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.236833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.236833 (E_RNA) where: Base-Base interactions energy: -319.051 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.326 local terms energy: -182.859934 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -37.518 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: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -426.640515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.640515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.640515 (E_RNA) where: Base-Base interactions energy: -271.082 where: short stacking energy: -95.011 Base-Backbone interact. energy: -1.319 local terms energy: -154.240065 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -342.957239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.957239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.957239 (E_RNA) where: Base-Base interactions energy: -188.599 where: short stacking energy: -111.785 Base-Backbone interact. energy: 1.818 local terms energy: -156.176119 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -314.862580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.862580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.862580 (E_RNA) where: Base-Base interactions energy: -148.516 where: short stacking energy: -82.809 Base-Backbone interact. energy: -0.411 local terms energy: -165.936241 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -10.421 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: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -337.127046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.127046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.127046 (E_RNA) where: Base-Base interactions energy: -192.013 where: short stacking energy: -83.950 Base-Backbone interact. energy: 0.336 local terms energy: -145.450584 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -194.622154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.622154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.622154 (E_RNA) where: Base-Base interactions energy: -65.991 where: short stacking energy: -42.463 Base-Backbone interact. energy: 0.754 local terms energy: -129.384942 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: 14.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -719.113346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.113346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.113346 (E_RNA) where: Base-Base interactions energy: -501.053 where: short stacking energy: -188.392 Base-Backbone interact. energy: -0.009 local terms energy: -218.051266 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -47.810 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: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -689.011520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.011520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.011520 (E_RNA) where: Base-Base interactions energy: -476.477 where: short stacking energy: -197.492 Base-Backbone interact. energy: -0.204 local terms energy: -212.330926 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -55.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -592.447509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.447509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.447509 (E_RNA) where: Base-Base interactions energy: -368.774 where: short stacking energy: -176.111 Base-Backbone interact. energy: 2.527 local terms energy: -226.200795 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -57.825 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: 20 Temperature: 1.050000 Total energy: -560.869220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.869220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.869220 (E_RNA) where: Base-Base interactions energy: -342.458 where: short stacking energy: -156.958 Base-Backbone interact. energy: -1.410 local terms energy: -217.001942 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -48.093 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: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -510.240726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.240726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.240726 (E_RNA) where: Base-Base interactions energy: -325.204 where: short stacking energy: -146.033 Base-Backbone interact. energy: -0.163 local terms energy: -184.874511 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -405.438205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.438205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.438205 (E_RNA) where: Base-Base interactions energy: -229.073 where: short stacking energy: -132.614 Base-Backbone interact. energy: -0.352 local terms energy: -176.012696 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -28.729 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: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -374.532729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.532729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.532729 (E_RNA) where: Base-Base interactions energy: -208.410 where: short stacking energy: -122.644 Base-Backbone interact. energy: 2.777 local terms energy: -168.900201 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -305.349682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.349682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.349682 (E_RNA) where: Base-Base interactions energy: -166.183 where: short stacking energy: -78.318 Base-Backbone interact. energy: -0.311 local terms energy: -138.855540 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -12.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -349.736669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.736669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.736669 (E_RNA) where: Base-Base interactions energy: -204.829 where: short stacking energy: -101.133 Base-Backbone interact. energy: -1.238 local terms energy: -143.669470 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -223.258241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.258241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.258241 (E_RNA) where: Base-Base interactions energy: -80.590 where: short stacking energy: -63.141 Base-Backbone interact. energy: -0.571 local terms energy: -142.097214 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -8.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -717.322180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.322180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.322180 (E_RNA) where: Base-Base interactions energy: -509.522 where: short stacking energy: -184.743 Base-Backbone interact. energy: -0.446 local terms energy: -207.354053 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -676.108842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.108842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.108842 (E_RNA) where: Base-Base interactions energy: -452.017 where: short stacking energy: -182.241 Base-Backbone interact. energy: -0.755 local terms energy: -223.336544 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -58.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -579.347457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.347457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.347457 (E_RNA) where: Base-Base interactions energy: -349.335 where: short stacking energy: -174.151 Base-Backbone interact. energy: -0.481 local terms energy: -229.530903 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -51.133 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: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -535.360687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.360687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.360687 (E_RNA) where: Base-Base interactions energy: -349.919 where: short stacking energy: -158.465 Base-Backbone interact. energy: -1.416 local terms energy: -184.026174 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -541.060617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.060617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.060617 (E_RNA) where: Base-Base interactions energy: -338.526 where: short stacking energy: -136.690 Base-Backbone interact. energy: 1.431 local terms energy: -203.966134 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -373.755189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.755189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.755189 (E_RNA) where: Base-Base interactions energy: -220.393 where: short stacking energy: -106.992 Base-Backbone interact. energy: -0.454 local terms energy: -152.908029 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -329.973880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.973880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.973880 (E_RNA) where: Base-Base interactions energy: -174.938 where: short stacking energy: -96.198 Base-Backbone interact. energy: 0.897 local terms energy: -155.932496 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -316.853554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.853554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.853554 (E_RNA) where: Base-Base interactions energy: -175.593 where: short stacking energy: -87.251 Base-Backbone interact. energy: 0.243 local terms energy: -141.504368 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -4.673 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: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -317.412557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.412557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.412557 (E_RNA) where: Base-Base interactions energy: -163.316 where: short stacking energy: -86.838 Base-Backbone interact. energy: 1.334 local terms energy: -155.430859 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -25.337 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: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -193.575629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.575629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.575629 (E_RNA) where: Base-Base interactions energy: -75.209 where: short stacking energy: -56.758 Base-Backbone interact. energy: 4.752 local terms energy: -123.118629 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: 5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -692.326429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.326429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.326429 (E_RNA) where: Base-Base interactions energy: -456.305 where: short stacking energy: -169.470 Base-Backbone interact. energy: 0.966 local terms energy: -236.988155 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -696.164406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.164406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.164406 (E_RNA) where: Base-Base interactions energy: -496.024 where: short stacking energy: -180.540 Base-Backbone interact. energy: -0.566 local terms energy: -199.574318 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -574.428297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.428297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.428297 (E_RNA) where: Base-Base interactions energy: -364.060 where: short stacking energy: -180.834 Base-Backbone interact. energy: -0.942 local terms energy: -209.426374 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -556.144273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.144273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.144273 (E_RNA) where: Base-Base interactions energy: -361.787 where: short stacking energy: -150.359 Base-Backbone interact. energy: -2.120 local terms energy: -192.237347 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -498.004407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.004407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.004407 (E_RNA) where: Base-Base interactions energy: -308.324 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.745 local terms energy: -188.935859 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -385.919531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.919531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.919531 (E_RNA) where: Base-Base interactions energy: -214.634 where: short stacking energy: -114.925 Base-Backbone interact. energy: -2.149 local terms energy: -169.136728 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -25.986 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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -316.037796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.037796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.037796 (E_RNA) where: Base-Base interactions energy: -159.857 where: short stacking energy: -98.614 Base-Backbone interact. energy: -0.753 local terms energy: -155.427733 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -340.208320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.208320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.208320 (E_RNA) where: Base-Base interactions energy: -203.326 where: short stacking energy: -105.225 Base-Backbone interact. energy: -0.422 local terms energy: -136.460075 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -10.747 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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -356.732950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.732950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.732950 (E_RNA) where: Base-Base interactions energy: -216.806 where: short stacking energy: -95.968 Base-Backbone interact. energy: -0.983 local terms energy: -138.943861 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -5.422 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: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -201.856011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.856011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.856011 (E_RNA) where: Base-Base interactions energy: -71.856 where: short stacking energy: -46.460 Base-Backbone interact. energy: -0.955 local terms energy: -129.045185 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: 7.826 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: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -704.327960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.327960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.327960 (E_RNA) where: Base-Base interactions energy: -481.181 where: short stacking energy: -188.990 Base-Backbone interact. energy: -2.172 local terms energy: -220.974784 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -55.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -690.881783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.881783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.881783 (E_RNA) where: Base-Base interactions energy: -475.390 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.479 local terms energy: -215.012653 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -559.353807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.353807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.353807 (E_RNA) where: Base-Base interactions energy: -338.410 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.867 local terms energy: -220.077041 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -28.320 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -570.782931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.782931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.782931 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.763 local terms energy: -187.969740 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -40.405 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: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -471.593055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.593055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.593055 (E_RNA) where: Base-Base interactions energy: -268.982 where: short stacking energy: -125.060 Base-Backbone interact. energy: -2.324 local terms energy: -200.287013 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -347.306568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.306568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.306568 (E_RNA) where: Base-Base interactions energy: -170.383 where: short stacking energy: -95.892 Base-Backbone interact. energy: -2.457 local terms energy: -174.465675 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -389.512145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.512145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.512145 (E_RNA) where: Base-Base interactions energy: -214.144 where: short stacking energy: -98.980 Base-Backbone interact. energy: 0.291 local terms energy: -175.658781 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -323.844907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.844907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.844907 (E_RNA) where: Base-Base interactions energy: -189.424 where: short stacking energy: -75.132 Base-Backbone interact. energy: -0.591 local terms energy: -133.829696 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -348.859851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.859851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.859851 (E_RNA) where: Base-Base interactions energy: -205.936 where: short stacking energy: -90.196 Base-Backbone interact. energy: -0.818 local terms energy: -142.105797 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -196.165797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.165797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.165797 (E_RNA) where: Base-Base interactions energy: -67.672 where: short stacking energy: -58.296 Base-Backbone interact. energy: -1.004 local terms energy: -127.489819 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: 0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -712.020786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.020786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.020786 (E_RNA) where: Base-Base interactions energy: -494.570 where: short stacking energy: -195.733 Base-Backbone interact. energy: -1.050 local terms energy: -216.400956 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -56.324 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: 24 Temperature: 0.950000 Total energy: -692.513401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.513401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.513401 (E_RNA) where: Base-Base interactions energy: -483.514 where: short stacking energy: -181.705 Base-Backbone interact. energy: 1.053 local terms energy: -210.051543 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -51.398 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -574.412676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.412676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412676 (E_RNA) where: Base-Base interactions energy: -352.129 where: short stacking energy: -171.888 Base-Backbone interact. energy: -1.405 local terms energy: -220.878107 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -42.901 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: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -562.750474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.750474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.750474 (E_RNA) where: Base-Base interactions energy: -370.329 where: short stacking energy: -150.404 Base-Backbone interact. energy: -0.294 local terms energy: -192.127432 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -30.591 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: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -485.518867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.518867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.518867 (E_RNA) where: Base-Base interactions energy: -311.847 where: short stacking energy: -119.980 Base-Backbone interact. energy: 0.472 local terms energy: -174.143569 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -399.274414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.274414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.274414 (E_RNA) where: Base-Base interactions energy: -233.726 where: short stacking energy: -112.844 Base-Backbone interact. energy: 0.202 local terms energy: -165.750102 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -386.604994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.604994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.604994 (E_RNA) where: Base-Base interactions energy: -233.172 where: short stacking energy: -117.567 Base-Backbone interact. energy: -0.430 local terms energy: -153.003177 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -18.251 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: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -415.846393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.846393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.846393 (E_RNA) where: Base-Base interactions energy: -237.576 where: short stacking energy: -123.088 Base-Backbone interact. energy: 0.583 local terms energy: -178.853542 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -24.022 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: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -408.344767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.344767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.344767 (E_RNA) where: Base-Base interactions energy: -252.354 where: short stacking energy: -113.981 Base-Backbone interact. energy: 3.065 local terms energy: -159.056346 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -220.416185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.416185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.416185 (E_RNA) where: Base-Base interactions energy: -110.182 where: short stacking energy: -64.515 Base-Backbone interact. energy: -0.976 local terms energy: -109.258137 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: 1.554 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: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -735.946469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.946469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.946469 (E_RNA) where: Base-Base interactions energy: -508.374 where: short stacking energy: -202.228 Base-Backbone interact. energy: -3.516 local terms energy: -224.056164 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -54.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -685.067906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.067906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.067906 (E_RNA) where: Base-Base interactions energy: -483.125 where: short stacking energy: -173.139 Base-Backbone interact. energy: -1.394 local terms energy: -200.549294 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -578.233563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.233563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.233563 (E_RNA) where: Base-Base interactions energy: -345.932 where: short stacking energy: -176.608 Base-Backbone interact. energy: -2.336 local terms energy: -229.965914 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -564.394369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.394369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.394369 (E_RNA) where: Base-Base interactions energy: -381.870 where: short stacking energy: -156.770 Base-Backbone interact. energy: -1.116 local terms energy: -181.408735 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -525.153640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.153640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.153640 (E_RNA) where: Base-Base interactions energy: -343.388 where: short stacking energy: -140.600 Base-Backbone interact. energy: -0.578 local terms energy: -181.187430 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -411.197826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.197826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.197826 (E_RNA) where: Base-Base interactions energy: -241.055 where: short stacking energy: -120.335 Base-Backbone interact. energy: -0.873 local terms energy: -169.269809 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -329.478258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.478258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.478258 (E_RNA) where: Base-Base interactions energy: -168.477 where: short stacking energy: -92.617 Base-Backbone interact. energy: -0.849 local terms energy: -160.151941 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -427.091893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.091893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.091893 (E_RNA) where: Base-Base interactions energy: -256.294 where: short stacking energy: -114.216 Base-Backbone interact. energy: 0.442 local terms energy: -171.240146 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -31.484 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: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -329.762926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.762926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.762926 (E_RNA) where: Base-Base interactions energy: -187.897 where: short stacking energy: -79.367 Base-Backbone interact. energy: -1.183 local terms energy: -140.682574 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -1.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -254.245265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.245265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.245265 (E_RNA) where: Base-Base interactions energy: -132.236 where: short stacking energy: -80.157 Base-Backbone interact. energy: -0.299 local terms energy: -121.710341 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -20.325 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: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -747.476557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.476557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.476557 (E_RNA) where: Base-Base interactions energy: -516.218 where: short stacking energy: -200.415 Base-Backbone interact. energy: -1.634 local terms energy: -229.624518 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -55.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -687.474631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.474631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.474631 (E_RNA) where: Base-Base interactions energy: -471.418 where: short stacking energy: -192.695 Base-Backbone interact. energy: -1.119 local terms energy: -214.937732 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -609.392636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.392636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.392636 (E_RNA) where: Base-Base interactions energy: -401.117 where: short stacking energy: -179.340 Base-Backbone interact. energy: -1.648 local terms energy: -206.627403 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -44.553 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: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -563.122828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.122828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.122828 (E_RNA) where: Base-Base interactions energy: -358.361 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.150 local terms energy: -204.612462 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -544.974382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.974382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.974382 (E_RNA) where: Base-Base interactions energy: -362.196 where: short stacking energy: -142.307 Base-Backbone interact. energy: -0.242 local terms energy: -182.536630 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -401.332407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.332407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.332407 (E_RNA) where: Base-Base interactions energy: -243.307 where: short stacking energy: -123.020 Base-Backbone interact. energy: -0.385 local terms energy: -157.641351 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -29.790 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: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -453.352409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.352409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.352409 (E_RNA) where: Base-Base interactions energy: -281.935 where: short stacking energy: -117.526 Base-Backbone interact. energy: -0.876 local terms energy: -170.541368 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -288.687487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.687487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.687487 (E_RNA) where: Base-Base interactions energy: -156.660 where: short stacking energy: -88.976 Base-Backbone interact. energy: 0.597 local terms energy: -132.624514 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -308.048768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.048768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.048768 (E_RNA) where: Base-Base interactions energy: -156.631 where: short stacking energy: -101.774 Base-Backbone interact. energy: -0.460 local terms energy: -150.957843 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -18.589 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: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -247.214098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.214098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.214098 (E_RNA) where: Base-Base interactions energy: -115.145 where: short stacking energy: -66.262 Base-Backbone interact. energy: -1.475 local terms energy: -130.593931 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: 5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -733.951300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.951300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.951300 (E_RNA) where: Base-Base interactions energy: -511.247 where: short stacking energy: -192.258 Base-Backbone interact. energy: -0.905 local terms energy: -221.799699 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -48.641 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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -674.647063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.647063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.647063 (E_RNA) where: Base-Base interactions energy: -454.586 where: short stacking energy: -175.620 Base-Backbone interact. energy: -1.288 local terms energy: -218.773062 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -46.083 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: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -644.737954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.737954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.737954 (E_RNA) where: Base-Base interactions energy: -444.605 where: short stacking energy: -202.068 Base-Backbone interact. energy: -1.574 local terms energy: -198.558862 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -55.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -592.949899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.949899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.949899 (E_RNA) where: Base-Base interactions energy: -406.237 where: short stacking energy: -173.893 Base-Backbone interact. energy: 0.136 local terms energy: -186.849535 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -511.989157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.989157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.989157 (E_RNA) where: Base-Base interactions energy: -315.996 where: short stacking energy: -148.816 Base-Backbone interact. energy: 0.716 local terms energy: -196.710077 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -494.595988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.595988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.595988 (E_RNA) where: Base-Base interactions energy: -313.032 where: short stacking energy: -150.081 Base-Backbone interact. energy: 0.318 local terms energy: -181.882068 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -352.815679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.815679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.815679 (E_RNA) where: Base-Base interactions energy: -200.776 where: short stacking energy: -105.805 Base-Backbone interact. energy: 1.280 local terms energy: -153.318922 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -19.232 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: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -340.892374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.892374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.892374 (E_RNA) where: Base-Base interactions energy: -196.313 where: short stacking energy: -111.293 Base-Backbone interact. energy: -1.414 local terms energy: -143.165352 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -19.739 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: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -280.484471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.484471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.484471 (E_RNA) where: Base-Base interactions energy: -147.905 where: short stacking energy: -75.895 Base-Backbone interact. energy: -0.552 local terms energy: -132.027552 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -28.303 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -211.142661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.142661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.142661 (E_RNA) where: Base-Base interactions energy: -74.362 where: short stacking energy: -71.036 Base-Backbone interact. energy: -1.971 local terms energy: -134.808934 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -736.148634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.148634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.148634 (E_RNA) where: Base-Base interactions energy: -499.155 where: short stacking energy: -198.539 Base-Backbone interact. energy: -2.154 local terms energy: -234.839512 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -56.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -657.858581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.858581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.858581 (E_RNA) where: Base-Base interactions energy: -455.128 where: short stacking energy: -179.798 Base-Backbone interact. energy: -1.687 local terms energy: -201.044135 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -49.369 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: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -624.616256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.616256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.616256 (E_RNA) where: Base-Base interactions energy: -405.115 where: short stacking energy: -175.664 Base-Backbone interact. energy: -1.410 local terms energy: -218.090521 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -56.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -594.169704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169704 (E_RNA) where: Base-Base interactions energy: -379.599 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.294 local terms energy: -214.276335 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -537.950515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.950515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.950515 (E_RNA) where: Base-Base interactions energy: -345.793 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.388 local terms energy: -191.769692 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -48.225 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: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -491.852444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.852444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.852444 (E_RNA) where: Base-Base interactions energy: -322.893 where: short stacking energy: -142.178 Base-Backbone interact. energy: -0.788 local terms energy: -168.171299 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -32.415 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -352.701391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.701391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.701391 (E_RNA) where: Base-Base interactions energy: -200.501 where: short stacking energy: -107.824 Base-Backbone interact. energy: -1.484 local terms energy: -150.716229 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -2.015 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: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -320.818721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.818721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.818721 (E_RNA) where: Base-Base interactions energy: -172.500 where: short stacking energy: -76.086 Base-Backbone interact. energy: -1.317 local terms energy: -147.002106 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -9.532 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: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -250.057120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.057120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.057120 (E_RNA) where: Base-Base interactions energy: -97.043 where: short stacking energy: -45.186 Base-Backbone interact. energy: -0.661 local terms energy: -152.353006 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -223.426013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.426013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.426013 (E_RNA) where: Base-Base interactions energy: -93.671 where: short stacking energy: -50.268 Base-Backbone interact. energy: 7.863 local terms energy: -137.618190 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: 2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -726.425405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.425405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.425405 (E_RNA) where: Base-Base interactions energy: -517.702 where: short stacking energy: -179.915 Base-Backbone interact. energy: -1.451 local terms energy: -207.272244 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -702.378122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.378122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.378122 (E_RNA) where: Base-Base interactions energy: -487.009 where: short stacking energy: -185.466 Base-Backbone interact. energy: 1.715 local terms energy: -217.084316 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -56.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -613.907853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.907853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.907853 (E_RNA) where: Base-Base interactions energy: -407.083 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.894 local terms energy: -205.930667 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -594.036765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.036765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.036765 (E_RNA) where: Base-Base interactions energy: -398.519 where: short stacking energy: -170.776 Base-Backbone interact. energy: 0.334 local terms energy: -195.851287 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -524.981819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.981819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.981819 (E_RNA) where: Base-Base interactions energy: -337.098 where: short stacking energy: -151.277 Base-Backbone interact. energy: -1.004 local terms energy: -186.879898 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -492.392421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.392421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.392421 (E_RNA) where: Base-Base interactions energy: -311.622 where: short stacking energy: -160.641 Base-Backbone interact. energy: 1.816 local terms energy: -182.586502 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -410.922881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.922881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.922881 (E_RNA) where: Base-Base interactions energy: -240.421 where: short stacking energy: -123.602 Base-Backbone interact. energy: -1.179 local terms energy: -169.322877 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -302.641803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.641803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.641803 (E_RNA) where: Base-Base interactions energy: -161.114 where: short stacking energy: -95.312 Base-Backbone interact. energy: 4.584 local terms energy: -146.112391 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -298.244050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.244050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.244050 (E_RNA) where: Base-Base interactions energy: -158.302 where: short stacking energy: -95.147 Base-Backbone interact. energy: 1.029 local terms energy: -140.970400 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -10.488 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: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -244.052929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.052929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.052929 (E_RNA) where: Base-Base interactions energy: -102.024 where: short stacking energy: -63.127 Base-Backbone interact. energy: 0.262 local terms energy: -142.291417 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: 0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -713.640455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.640455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.640455 (E_RNA) where: Base-Base interactions energy: -510.542 where: short stacking energy: -197.076 Base-Backbone interact. energy: 0.649 local terms energy: -203.747537 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -687.926703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.926703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.926703 (E_RNA) where: Base-Base interactions energy: -461.175 where: short stacking energy: -183.172 Base-Backbone interact. energy: -1.250 local terms energy: -225.501964 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -650.177765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.177765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.177765 (E_RNA) where: Base-Base interactions energy: -450.235 where: short stacking energy: -179.343 Base-Backbone interact. energy: 1.601 local terms energy: -201.543754 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -576.583313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.583313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.583313 (E_RNA) where: Base-Base interactions energy: -375.924 where: short stacking energy: -169.389 Base-Backbone interact. energy: -1.123 local terms energy: -199.536160 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -529.407023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.407023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.407023 (E_RNA) where: Base-Base interactions energy: -324.066 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.104 local terms energy: -205.237730 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -43.036 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: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -552.545833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.545833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.545833 (E_RNA) where: Base-Base interactions energy: -363.430 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.797 local terms energy: -188.318825 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -362.045274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.045274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.045274 (E_RNA) where: Base-Base interactions energy: -206.395 where: short stacking energy: -82.825 Base-Backbone interact. energy: -0.906 local terms energy: -154.744373 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -350.047505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.047505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.047505 (E_RNA) where: Base-Base interactions energy: -187.378 where: short stacking energy: -112.754 Base-Backbone interact. energy: 1.362 local terms energy: -164.031350 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -22.227 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: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -290.994624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.994624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.994624 (E_RNA) where: Base-Base interactions energy: -161.681 where: short stacking energy: -94.938 Base-Backbone interact. energy: 3.116 local terms energy: -132.429605 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -228.611514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.611514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.611514 (E_RNA) where: Base-Base interactions energy: -99.112 where: short stacking energy: -54.025 Base-Backbone interact. energy: -0.787 local terms energy: -128.712569 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: 3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -741.001781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.001781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.001781 (E_RNA) where: Base-Base interactions energy: -508.648 where: short stacking energy: -202.614 Base-Backbone interact. energy: -3.886 local terms energy: -228.468361 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -56.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -697.661690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.661690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.661690 (E_RNA) where: Base-Base interactions energy: -485.539 where: short stacking energy: -191.315 Base-Backbone interact. energy: -0.788 local terms energy: -211.334726 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -614.532028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.532028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.532028 (E_RNA) where: Base-Base interactions energy: -396.619 where: short stacking energy: -164.057 Base-Backbone interact. energy: -1.648 local terms energy: -216.264303 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -581.021258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.021258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.021258 (E_RNA) where: Base-Base interactions energy: -371.943 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.897 local terms energy: -208.180598 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -41.658 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: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -508.680894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.680894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.680894 (E_RNA) where: Base-Base interactions energy: -324.067 where: short stacking energy: -149.786 Base-Backbone interact. energy: -1.110 local terms energy: -183.504186 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -527.943734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.943734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.943734 (E_RNA) where: Base-Base interactions energy: -349.595 where: short stacking energy: -134.405 Base-Backbone interact. energy: -1.012 local terms energy: -177.336948 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -394.653740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.653740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.653740 (E_RNA) where: Base-Base interactions energy: -229.094 where: short stacking energy: -102.842 Base-Backbone interact. energy: -1.544 local terms energy: -164.016281 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -302.713533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.713533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.713533 (E_RNA) where: Base-Base interactions energy: -172.954 where: short stacking energy: -100.625 Base-Backbone interact. energy: 3.496 local terms energy: -133.255849 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -289.696964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.696964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.696964 (E_RNA) where: Base-Base interactions energy: -145.754 where: short stacking energy: -78.022 Base-Backbone interact. energy: -0.176 local terms energy: -143.766967 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -2.403 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: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -204.484379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.484379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.484379 (E_RNA) where: Base-Base interactions energy: -85.802 where: short stacking energy: -63.198 Base-Backbone interact. energy: 0.234 local terms energy: -118.916697 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -732.064028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.064028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.064028 (E_RNA) where: Base-Base interactions energy: -509.367 where: short stacking energy: -205.910 Base-Backbone interact. energy: -2.592 local terms energy: -220.105361 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -56.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -694.304016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.304016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.304016 (E_RNA) where: Base-Base interactions energy: -473.050 where: short stacking energy: -178.096 Base-Backbone interact. energy: -1.509 local terms energy: -219.745220 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -636.956757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.956757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.956757 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -188.814 Base-Backbone interact. energy: -0.671 local terms energy: -204.195423 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -32.278 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: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -561.744682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.744682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.744682 (E_RNA) where: Base-Base interactions energy: -354.767 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.505 local terms energy: -206.472821 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -45.125 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: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -549.629198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.629198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.629198 (E_RNA) where: Base-Base interactions energy: -353.227 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.885 local terms energy: -195.518098 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -496.620090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.620090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.620090 (E_RNA) where: Base-Base interactions energy: -317.853 where: short stacking energy: -147.183 Base-Backbone interact. energy: 6.421 local terms energy: -185.188075 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -361.117845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.117845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.117845 (E_RNA) where: Base-Base interactions energy: -192.151 where: short stacking energy: -102.204 Base-Backbone interact. energy: -1.168 local terms energy: -167.798660 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -20.411 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: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -311.306301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.306301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.306301 (E_RNA) where: Base-Base interactions energy: -144.153 where: short stacking energy: -85.675 Base-Backbone interact. energy: -1.409 local terms energy: -165.743618 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -12.802 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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -299.302991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.302991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.302991 (E_RNA) where: Base-Base interactions energy: -149.474 where: short stacking energy: -81.097 Base-Backbone interact. energy: -0.510 local terms energy: -149.318712 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -204.698077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.698077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.698077 (E_RNA) where: Base-Base interactions energy: -80.389 where: short stacking energy: -50.436 Base-Backbone interact. energy: 0.607 local terms energy: -124.915653 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: 3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -744.939434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.939434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.939434 (E_RNA) where: Base-Base interactions energy: -508.425 where: short stacking energy: -199.624 Base-Backbone interact. energy: -3.482 local terms energy: -233.033277 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -54.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -708.001339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.001339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.001339 (E_RNA) where: Base-Base interactions energy: -483.583 where: short stacking energy: -191.617 Base-Backbone interact. energy: 0.453 local terms energy: -224.872045 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -55.097 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: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -606.014544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.014544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.014544 (E_RNA) where: Base-Base interactions energy: -408.694 where: short stacking energy: -176.148 Base-Backbone interact. energy: 2.178 local terms energy: -199.497653 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -580.045163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.045163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.045163 (E_RNA) where: Base-Base interactions energy: -365.837 where: short stacking energy: -162.637 Base-Backbone interact. energy: -1.794 local terms energy: -212.414119 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -29.272 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: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -580.625174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.625174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.625174 (E_RNA) where: Base-Base interactions energy: -373.808 where: short stacking energy: -152.653 Base-Backbone interact. energy: -1.984 local terms energy: -204.833847 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -517.543136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.543136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.543136 (E_RNA) where: Base-Base interactions energy: -329.690 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.247 local terms energy: -187.606168 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -395.604164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.604164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.604164 (E_RNA) where: Base-Base interactions energy: -245.833 where: short stacking energy: -114.788 Base-Backbone interact. energy: 0.435 local terms energy: -150.206015 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -302.169327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.169327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.169327 (E_RNA) where: Base-Base interactions energy: -165.398 where: short stacking energy: -81.082 Base-Backbone interact. energy: -1.291 local terms energy: -135.480368 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -8.301 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: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -267.696661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.696661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.696661 (E_RNA) where: Base-Base interactions energy: -131.336 where: short stacking energy: -76.000 Base-Backbone interact. energy: -1.105 local terms energy: -135.255389 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -14.532 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: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -253.239238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.239238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.239238 (E_RNA) where: Base-Base interactions energy: -140.259 where: short stacking energy: -83.387 Base-Backbone interact. energy: 1.991 local terms energy: -114.970724 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: 1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -733.760626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.760626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.760626 (E_RNA) where: Base-Base interactions energy: -506.192 where: short stacking energy: -192.206 Base-Backbone interact. energy: -1.907 local terms energy: -225.661514 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -54.734 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: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -684.770830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.770830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.770830 (E_RNA) where: Base-Base interactions energy: -453.600 where: short stacking energy: -196.552 Base-Backbone interact. energy: -0.893 local terms energy: -230.277289 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -54.951 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: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -631.538694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.538694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.538694 (E_RNA) where: Base-Base interactions energy: -434.179 where: short stacking energy: -170.235 Base-Backbone interact. energy: -1.325 local terms energy: -196.034309 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -623.281824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.281824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.281824 (E_RNA) where: Base-Base interactions energy: -422.819 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.689 local terms energy: -199.774063 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -40.747 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: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -561.685311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.685311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.685311 (E_RNA) where: Base-Base interactions energy: -364.251 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.806 local terms energy: -196.628692 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -485.851925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.851925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.851925 (E_RNA) where: Base-Base interactions energy: -290.838 where: short stacking energy: -134.074 Base-Backbone interact. energy: -0.447 local terms energy: -194.566712 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -321.205285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.205285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.205285 (E_RNA) where: Base-Base interactions energy: -172.351 where: short stacking energy: -104.429 Base-Backbone interact. energy: 3.293 local terms energy: -152.147785 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -373.218562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.218562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.218562 (E_RNA) where: Base-Base interactions energy: -219.448 where: short stacking energy: -105.643 Base-Backbone interact. energy: -0.510 local terms energy: -153.261197 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -23.713 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: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -264.327346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.327346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.327346 (E_RNA) where: Base-Base interactions energy: -122.266 where: short stacking energy: -77.742 Base-Backbone interact. energy: -0.884 local terms energy: -141.177088 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -281.175344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.175344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.175344 (E_RNA) where: Base-Base interactions energy: -150.793 where: short stacking energy: -70.518 Base-Backbone interact. energy: -1.275 local terms energy: -129.107412 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -752.567928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.567928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.567928 (E_RNA) where: Base-Base interactions energy: -518.230 where: short stacking energy: -198.419 Base-Backbone interact. energy: -2.295 local terms energy: -232.043177 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -57.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -677.213371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.213371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.213371 (E_RNA) where: Base-Base interactions energy: -459.207 where: short stacking energy: -188.972 Base-Backbone interact. energy: -1.042 local terms energy: -216.964703 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -54.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -684.209655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.209655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.209655 (E_RNA) where: Base-Base interactions energy: -473.423 where: short stacking energy: -196.058 Base-Backbone interact. energy: -0.369 local terms energy: -210.417663 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -52.611 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: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -587.135275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.135275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.135275 (E_RNA) where: Base-Base interactions energy: -383.152 where: short stacking energy: -170.775 Base-Backbone interact. energy: -1.118 local terms energy: -202.865299 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -42.408 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: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -577.871837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.871837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871837 (E_RNA) where: Base-Base interactions energy: -388.830 where: short stacking energy: -179.078 Base-Backbone interact. energy: 0.434 local terms energy: -189.476233 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -38.914 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: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -466.072910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.072910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.072910 (E_RNA) where: Base-Base interactions energy: -284.230 where: short stacking energy: -142.032 Base-Backbone interact. energy: -0.176 local terms energy: -181.666544 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -29.030 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: 35 Temperature: 1.200000 Total energy: -334.382442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.382442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.382442 (E_RNA) where: Base-Base interactions energy: -175.707 where: short stacking energy: -101.439 Base-Backbone interact. energy: 0.591 local terms energy: -159.266100 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -325.414789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.414789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.414789 (E_RNA) where: Base-Base interactions energy: -171.328 where: short stacking energy: -75.228 Base-Backbone interact. energy: -2.200 local terms energy: -151.886715 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -2.513 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: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -286.343815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.343815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.343815 (E_RNA) where: Base-Base interactions energy: -142.047 where: short stacking energy: -89.668 Base-Backbone interact. energy: -1.124 local terms energy: -143.172750 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -5.948 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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -256.221546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.221546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.221546 (E_RNA) where: Base-Base interactions energy: -135.800 where: short stacking energy: -81.318 Base-Backbone interact. energy: -1.461 local terms energy: -118.960698 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -2.102 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: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -733.326885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.326885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.326885 (E_RNA) where: Base-Base interactions energy: -502.886 where: short stacking energy: -193.774 Base-Backbone interact. energy: -2.239 local terms energy: -228.201726 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -59.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -682.996177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.996177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.996177 (E_RNA) where: Base-Base interactions energy: -477.268 where: short stacking energy: -183.895 Base-Backbone interact. energy: -0.818 local terms energy: -204.910417 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.945 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -706.602644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.602644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.602644 (E_RNA) where: Base-Base interactions energy: -495.017 where: short stacking energy: -197.952 Base-Backbone interact. energy: -0.618 local terms energy: -210.968133 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -48.522 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -562.381750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.381750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.381750 (E_RNA) where: Base-Base interactions energy: -364.639 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.601 local terms energy: -197.142561 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -44.210 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: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -543.437803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.437803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.437803 (E_RNA) where: Base-Base interactions energy: -359.709 where: short stacking energy: -142.557 Base-Backbone interact. energy: 0.597 local terms energy: -184.325958 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -511.924635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.924635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.924635 (E_RNA) where: Base-Base interactions energy: -331.236 where: short stacking energy: -146.407 Base-Backbone interact. energy: -0.796 local terms energy: -179.892632 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -356.965529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.965529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.965529 (E_RNA) where: Base-Base interactions energy: -193.933 where: short stacking energy: -109.393 Base-Backbone interact. energy: 1.173 local terms energy: -164.205531 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -16.221 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -334.295412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.295412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.295412 (E_RNA) where: Base-Base interactions energy: -199.202 where: short stacking energy: -96.339 Base-Backbone interact. energy: 3.086 local terms energy: -138.178919 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -294.306736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.306736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.306736 (E_RNA) where: Base-Base interactions energy: -163.409 where: short stacking energy: -91.998 Base-Backbone interact. energy: 0.709 local terms energy: -131.607168 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -242.709432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.709432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.709432 (E_RNA) where: Base-Base interactions energy: -102.353 where: short stacking energy: -55.400 Base-Backbone interact. energy: -2.032 local terms energy: -138.324394 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: 2.025 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: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -721.263658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.263658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.263658 (E_RNA) where: Base-Base interactions energy: -492.064 where: short stacking energy: -175.970 Base-Backbone interact. energy: -0.798 local terms energy: -228.401952 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -709.072589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.072589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.072589 (E_RNA) where: Base-Base interactions energy: -481.188 where: short stacking energy: -210.182 Base-Backbone interact. energy: 1.547 local terms energy: -229.431345 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -656.783018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.783018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.783018 (E_RNA) where: Base-Base interactions energy: -447.778 where: short stacking energy: -175.716 Base-Backbone interact. energy: 0.394 local terms energy: -209.398943 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -557.731193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.731193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.731193 (E_RNA) where: Base-Base interactions energy: -368.929 where: short stacking energy: -172.329 Base-Backbone interact. energy: -0.347 local terms energy: -188.454828 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -510.319842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.319842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.319842 (E_RNA) where: Base-Base interactions energy: -316.449 where: short stacking energy: -141.054 Base-Backbone interact. energy: -0.756 local terms energy: -193.115187 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -494.351160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.351160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.351160 (E_RNA) where: Base-Base interactions energy: -307.796 where: short stacking energy: -142.569 Base-Backbone interact. energy: -1.148 local terms energy: -185.407044 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -345.912306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.912306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.912306 (E_RNA) where: Base-Base interactions energy: -197.328 where: short stacking energy: -91.913 Base-Backbone interact. energy: -1.116 local terms energy: -147.468242 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -342.641870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.641870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.641870 (E_RNA) where: Base-Base interactions energy: -188.802 where: short stacking energy: -122.890 Base-Backbone interact. energy: -0.135 local terms energy: -153.705675 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -280.336462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.336462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.336462 (E_RNA) where: Base-Base interactions energy: -146.041 where: short stacking energy: -74.910 Base-Backbone interact. energy: -1.378 local terms energy: -132.917678 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -283.007382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.007382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.007382 (E_RNA) where: Base-Base interactions energy: -152.988 where: short stacking energy: -82.995 Base-Backbone interact. energy: -0.669 local terms energy: -129.350975 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -3.140 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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -741.978406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.978406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.978406 (E_RNA) where: Base-Base interactions energy: -508.350 where: short stacking energy: -198.950 Base-Backbone interact. energy: -0.969 local terms energy: -232.659323 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -55.190 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: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -697.335362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.335362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.335362 (E_RNA) where: Base-Base interactions energy: -472.934 where: short stacking energy: -177.318 Base-Backbone interact. energy: 0.347 local terms energy: -224.747731 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -47.770 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: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -655.718460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.718460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.718460 (E_RNA) where: Base-Base interactions energy: -460.093 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.161 local terms energy: -195.465085 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -23.754 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -552.426398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.426398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.426398 (E_RNA) where: Base-Base interactions energy: -354.463 where: short stacking energy: -159.839 Base-Backbone interact. energy: -1.904 local terms energy: -196.060093 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -41.098 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: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -508.610690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.610690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.610690 (E_RNA) where: Base-Base interactions energy: -328.431 where: short stacking energy: -130.389 Base-Backbone interact. energy: -0.282 local terms energy: -179.897703 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -24.881 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: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -524.890823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.890823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.890823 (E_RNA) where: Base-Base interactions energy: -325.444 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.208 local terms energy: -199.239103 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -351.897546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.897546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.897546 (E_RNA) where: Base-Base interactions energy: -204.459 where: short stacking energy: -100.346 Base-Backbone interact. energy: 0.910 local terms energy: -148.349078 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -3.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -352.795372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.795372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.795372 (E_RNA) where: Base-Base interactions energy: -203.497 where: short stacking energy: -110.847 Base-Backbone interact. energy: -1.723 local terms energy: -147.575036 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -19.213 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: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -291.929585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.929585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.929585 (E_RNA) where: Base-Base interactions energy: -148.197 where: short stacking energy: -84.737 Base-Backbone interact. energy: -0.036 local terms energy: -143.696551 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -248.966477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.966477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.966477 (E_RNA) where: Base-Base interactions energy: -128.120 where: short stacking energy: -56.785 Base-Backbone interact. energy: -0.791 local terms energy: -120.054839 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: 4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -748.552030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.552030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.552030 (E_RNA) where: Base-Base interactions energy: -510.285 where: short stacking energy: -202.592 Base-Backbone interact. energy: -1.439 local terms energy: -236.828483 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -60.880 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: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -696.449847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.449847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.449847 (E_RNA) where: Base-Base interactions energy: -488.837 where: short stacking energy: -193.182 Base-Backbone interact. energy: -1.038 local terms energy: -206.575162 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -710.618950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.618950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.618950 (E_RNA) where: Base-Base interactions energy: -515.088 where: short stacking energy: -194.109 Base-Backbone interact. energy: -1.166 local terms energy: -194.365280 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -540.025068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.025068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.025068 (E_RNA) where: Base-Base interactions energy: -349.634 where: short stacking energy: -138.384 Base-Backbone interact. energy: 0.084 local terms energy: -190.474730 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -566.477967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.477967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.477967 (E_RNA) where: Base-Base interactions energy: -375.880 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.060 local terms energy: -190.537903 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -503.456958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.456958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.456958 (E_RNA) where: Base-Base interactions energy: -304.346 where: short stacking energy: -143.253 Base-Backbone interact. energy: -1.235 local terms energy: -197.876331 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -41.288 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: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -374.067131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.067131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.067131 (E_RNA) where: Base-Base interactions energy: -225.382 where: short stacking energy: -112.774 Base-Backbone interact. energy: -0.153 local terms energy: -148.531728 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -13.469 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: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -375.720119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.720119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.720119 (E_RNA) where: Base-Base interactions energy: -229.931 where: short stacking energy: -105.584 Base-Backbone interact. energy: 0.339 local terms energy: -146.128349 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -9.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -299.470503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.470503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.470503 (E_RNA) where: Base-Base interactions energy: -148.649 where: short stacking energy: -79.671 Base-Backbone interact. energy: -2.833 local terms energy: -147.988828 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -17.073 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: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -231.779066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.779066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.779066 (E_RNA) where: Base-Base interactions energy: -107.200 where: short stacking energy: -54.695 Base-Backbone interact. energy: -0.206 local terms energy: -124.373244 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: 4.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -735.275687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.275687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.275687 (E_RNA) where: Base-Base interactions energy: -528.225 where: short stacking energy: -186.731 Base-Backbone interact. energy: 1.465 local terms energy: -208.516055 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -712.173696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.173696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.173696 (E_RNA) where: Base-Base interactions energy: -507.205 where: short stacking energy: -194.706 Base-Backbone interact. energy: -0.113 local terms energy: -204.855979 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -711.352498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.352498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.352498 (E_RNA) where: Base-Base interactions energy: -509.611 where: short stacking energy: -182.825 Base-Backbone interact. energy: -0.414 local terms energy: -201.327261 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -556.071506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.071506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.071506 (E_RNA) where: Base-Base interactions energy: -348.177 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.730 local terms energy: -207.164534 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -528.372642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.372642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.372642 (E_RNA) where: Base-Base interactions energy: -337.599 where: short stacking energy: -133.746 Base-Backbone interact. energy: -0.229 local terms energy: -190.544950 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -512.843499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.843499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.843499 (E_RNA) where: Base-Base interactions energy: -334.277 where: short stacking energy: -138.090 Base-Backbone interact. energy: -1.558 local terms energy: -177.009103 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -374.213917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.213917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.213917 (E_RNA) where: Base-Base interactions energy: -229.241 where: short stacking energy: -97.693 Base-Backbone interact. energy: 0.405 local terms energy: -145.377562 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -341.110169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.110169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.110169 (E_RNA) where: Base-Base interactions energy: -189.645 where: short stacking energy: -86.299 Base-Backbone interact. energy: 2.236 local terms energy: -153.701344 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -27.288 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: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -296.125086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.125086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.125086 (E_RNA) where: Base-Base interactions energy: -157.779 where: short stacking energy: -83.595 Base-Backbone interact. energy: -2.226 local terms energy: -136.120140 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -0.434 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: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -277.565702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.565702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.565702 (E_RNA) where: Base-Base interactions energy: -135.092 where: short stacking energy: -89.009 Base-Backbone interact. energy: 0.687 local terms energy: -143.161009 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -11.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -726.178078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.178078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.178078 (E_RNA) where: Base-Base interactions energy: -507.506 where: short stacking energy: -198.092 Base-Backbone interact. energy: -3.388 local terms energy: -215.284123 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -24.029 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: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -746.949457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.949457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.949457 (E_RNA) where: Base-Base interactions energy: -528.277 where: short stacking energy: -185.522 Base-Backbone interact. energy: 1.485 local terms energy: -220.157493 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -686.074920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.074920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.074920 (E_RNA) where: Base-Base interactions energy: -469.971 where: short stacking energy: -178.307 Base-Backbone interact. energy: -0.709 local terms energy: -215.394916 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -53.044 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -594.989052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.989052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989052 (E_RNA) where: Base-Base interactions energy: -397.228 where: short stacking energy: -180.546 Base-Backbone interact. energy: -0.670 local terms energy: -197.090813 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -40.920 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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -503.555595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.555595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.555595 (E_RNA) where: Base-Base interactions energy: -320.513 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.262 local terms energy: -182.780656 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -550.052373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.052373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.052373 (E_RNA) where: Base-Base interactions energy: -362.177 where: short stacking energy: -160.501 Base-Backbone interact. energy: 3.372 local terms energy: -191.247500 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -33.076 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: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -388.216906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.216906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.216906 (E_RNA) where: Base-Base interactions energy: -216.654 where: short stacking energy: -104.604 Base-Backbone interact. energy: -0.300 local terms energy: -171.262626 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -365.471444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.471444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.471444 (E_RNA) where: Base-Base interactions energy: -223.547 where: short stacking energy: -107.853 Base-Backbone interact. energy: 0.286 local terms energy: -142.210431 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -285.598385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.598385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.598385 (E_RNA) where: Base-Base interactions energy: -166.291 where: short stacking energy: -96.383 Base-Backbone interact. energy: 1.359 local terms energy: -120.665619 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -8.313 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: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -260.801264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.801264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.801264 (E_RNA) where: Base-Base interactions energy: -137.873 where: short stacking energy: -72.989 Base-Backbone interact. energy: -0.572 local terms energy: -122.356145 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: 2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -761.401935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.401935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.401935 (E_RNA) where: Base-Base interactions energy: -540.570 where: short stacking energy: -184.033 Base-Backbone interact. energy: -1.679 local terms energy: -219.153036 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -56.667 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: 42 Temperature: 0.950000 Total energy: -721.352359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.352359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.352359 (E_RNA) where: Base-Base interactions energy: -491.447 where: short stacking energy: -190.222 Base-Backbone interact. energy: -0.479 local terms energy: -229.426268 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -697.960923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.960923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.960923 (E_RNA) where: Base-Base interactions energy: -487.002 where: short stacking energy: -178.776 Base-Backbone interact. energy: 0.439 local terms energy: -211.398422 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -54.063 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: 42 Temperature: 1.050000 Total energy: -602.739581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.739581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739581 (E_RNA) where: Base-Base interactions energy: -395.785 where: short stacking energy: -160.818 Base-Backbone interact. energy: 0.731 local terms energy: -207.684982 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -551.975884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.975884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.975884 (E_RNA) where: Base-Base interactions energy: -357.887 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.165 local terms energy: -193.924281 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -42.552 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: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -484.752442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.752442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.752442 (E_RNA) where: Base-Base interactions energy: -293.677 where: short stacking energy: -143.030 Base-Backbone interact. energy: 0.763 local terms energy: -191.838288 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -359.613669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.613669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.613669 (E_RNA) where: Base-Base interactions energy: -178.346 where: short stacking energy: -89.822 Base-Backbone interact. energy: 0.847 local terms energy: -182.114680 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -19.373 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: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -372.165414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.165414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.165414 (E_RNA) where: Base-Base interactions energy: -233.201 where: short stacking energy: -96.193 Base-Backbone interact. energy: -0.593 local terms energy: -138.371710 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -290.083272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.083272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.083272 (E_RNA) where: Base-Base interactions energy: -144.534 where: short stacking energy: -91.460 Base-Backbone interact. energy: -0.435 local terms energy: -145.114447 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -286.729693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.729693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.729693 (E_RNA) where: Base-Base interactions energy: -145.660 where: short stacking energy: -80.878 Base-Backbone interact. energy: 2.455 local terms energy: -143.524239 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -775.503726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.503726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.503726 (E_RNA) where: Base-Base interactions energy: -544.652 where: short stacking energy: -195.647 Base-Backbone interact. energy: -1.343 local terms energy: -229.508352 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -57.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -713.703835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.703835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.703835 (E_RNA) where: Base-Base interactions energy: -481.693 where: short stacking energy: -204.117 Base-Backbone interact. energy: -0.884 local terms energy: -231.127092 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -60.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -686.600886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.600886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.600886 (E_RNA) where: Base-Base interactions energy: -464.247 where: short stacking energy: -170.712 Base-Backbone interact. energy: -1.283 local terms energy: -221.069977 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -52.091 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -576.221447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.221447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.221447 (E_RNA) where: Base-Base interactions energy: -364.356 where: short stacking energy: -164.600 Base-Backbone interact. energy: -2.041 local terms energy: -209.824766 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -40.158 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: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -541.924578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.924578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.924578 (E_RNA) where: Base-Base interactions energy: -353.699 where: short stacking energy: -144.578 Base-Backbone interact. energy: 1.786 local terms energy: -190.011614 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -26.675 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -534.842550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.842550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.842550 (E_RNA) where: Base-Base interactions energy: -346.406 where: short stacking energy: -155.865 Base-Backbone interact. energy: 1.170 local terms energy: -189.606232 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -367.852967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.852967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.852967 (E_RNA) where: Base-Base interactions energy: -224.496 where: short stacking energy: -110.977 Base-Backbone interact. energy: -0.561 local terms energy: -142.795497 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -338.646678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.646678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.646678 (E_RNA) where: Base-Base interactions energy: -182.327 where: short stacking energy: -97.239 Base-Backbone interact. energy: -0.962 local terms energy: -155.357521 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -304.360122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.360122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.360122 (E_RNA) where: Base-Base interactions energy: -172.737 where: short stacking energy: -93.715 Base-Backbone interact. energy: -0.775 local terms energy: -130.848796 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -266.124551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.124551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.124551 (E_RNA) where: Base-Base interactions energy: -146.844 where: short stacking energy: -93.641 Base-Backbone interact. energy: 2.271 local terms energy: -121.551582 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -760.193557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.193557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.193557 (E_RNA) where: Base-Base interactions energy: -529.640 where: short stacking energy: -182.955 Base-Backbone interact. energy: -2.188 local terms energy: -228.365738 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -56.182 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: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -724.546867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.546867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.546867 (E_RNA) where: Base-Base interactions energy: -504.032 where: short stacking energy: -194.482 Base-Backbone interact. energy: -1.090 local terms energy: -219.424641 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -49.810 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -681.998665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.998665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.998665 (E_RNA) where: Base-Base interactions energy: -474.290 where: short stacking energy: -181.102 Base-Backbone interact. energy: -1.658 local terms energy: -206.050681 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -594.389291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.389291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.389291 (E_RNA) where: Base-Base interactions energy: -403.946 where: short stacking energy: -168.891 Base-Backbone interact. energy: -1.870 local terms energy: -188.573050 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -558.141882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.141882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.141882 (E_RNA) where: Base-Base interactions energy: -366.927 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.701 local terms energy: -190.514490 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -482.784294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.784294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.784294 (E_RNA) where: Base-Base interactions energy: -291.664 where: short stacking energy: -137.581 Base-Backbone interact. energy: 0.539 local terms energy: -191.659607 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -34.414 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: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -381.478654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.478654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.478654 (E_RNA) where: Base-Base interactions energy: -222.780 where: short stacking energy: -117.455 Base-Backbone interact. energy: 3.585 local terms energy: -162.283450 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -303.725635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.725635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.725635 (E_RNA) where: Base-Base interactions energy: -173.786 where: short stacking energy: -95.109 Base-Backbone interact. energy: -0.457 local terms energy: -129.482307 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -309.202104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.202104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.202104 (E_RNA) where: Base-Base interactions energy: -149.191 where: short stacking energy: -82.576 Base-Backbone interact. energy: -2.073 local terms energy: -157.938699 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -255.515547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.515547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.515547 (E_RNA) where: Base-Base interactions energy: -115.955 where: short stacking energy: -63.842 Base-Backbone interact. energy: 0.299 local terms energy: -139.859029 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -756.050280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.050280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.050280 (E_RNA) where: Base-Base interactions energy: -531.592 where: short stacking energy: -194.917 Base-Backbone interact. energy: -0.585 local terms energy: -223.873157 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -57.825 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: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -711.764088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.764088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.764088 (E_RNA) where: Base-Base interactions energy: -487.687 where: short stacking energy: -189.484 Base-Backbone interact. energy: -0.892 local terms energy: -223.185078 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -53.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -683.130560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.130560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.130560 (E_RNA) where: Base-Base interactions energy: -464.388 where: short stacking energy: -175.248 Base-Backbone interact. energy: -0.272 local terms energy: -218.470617 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -29.360 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: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -608.308203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.308203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.308203 (E_RNA) where: Base-Base interactions energy: -414.764 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.164 local terms energy: -193.380405 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -553.670461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.670461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.670461 (E_RNA) where: Base-Base interactions energy: -347.437 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.655 local terms energy: -205.578126 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -483.394178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.394178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.394178 (E_RNA) where: Base-Base interactions energy: -309.162 where: short stacking energy: -130.699 Base-Backbone interact. energy: -1.554 local terms energy: -172.678516 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -19.603 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: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -374.095000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.095000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.095000 (E_RNA) where: Base-Base interactions energy: -208.218 where: short stacking energy: -113.843 Base-Backbone interact. energy: -1.114 local terms energy: -164.763367 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -287.472307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.472307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.472307 (E_RNA) where: Base-Base interactions energy: -139.488 where: short stacking energy: -78.094 Base-Backbone interact. energy: 0.368 local terms energy: -148.351898 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -8.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -303.655712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.655712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.655712 (E_RNA) where: Base-Base interactions energy: -155.133 where: short stacking energy: -78.820 Base-Backbone interact. energy: 0.922 local terms energy: -149.444965 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -16.788 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: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -277.943405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.943405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.943405 (E_RNA) where: Base-Base interactions energy: -143.783 where: short stacking energy: -76.897 Base-Backbone interact. energy: 1.138 local terms energy: -135.298478 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -768.990802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.990802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.990802 (E_RNA) where: Base-Base interactions energy: -535.268 where: short stacking energy: -211.424 Base-Backbone interact. energy: -1.769 local terms energy: -231.953613 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -718.249900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.249900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.249900 (E_RNA) where: Base-Base interactions energy: -503.809 where: short stacking energy: -192.658 Base-Backbone interact. energy: -1.418 local terms energy: -213.022235 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -36.147 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: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -653.861959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.861959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.861959 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -184.233 Base-Backbone interact. energy: -0.389 local terms energy: -211.458037 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -676.827257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.827257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.827257 (E_RNA) where: Base-Base interactions energy: -467.658 where: short stacking energy: -193.844 Base-Backbone interact. energy: -0.410 local terms energy: -208.758947 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -561.426796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.426796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426796 (E_RNA) where: Base-Base interactions energy: -361.000 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.518 local terms energy: -199.908766 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -42.469 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: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -512.493275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.493275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.493275 (E_RNA) where: Base-Base interactions energy: -329.083 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.626 local terms energy: -182.784346 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -36.693 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: 46 Temperature: 1.200000 Total energy: -385.393567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.393567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.393567 (E_RNA) where: Base-Base interactions energy: -208.486 where: short stacking energy: -110.611 Base-Backbone interact. energy: 0.287 local terms energy: -177.194147 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -307.917722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.917722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.917722 (E_RNA) where: Base-Base interactions energy: -155.594 where: short stacking energy: -91.762 Base-Backbone interact. energy: -0.604 local terms energy: -151.720360 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -278.866972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.866972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.866972 (E_RNA) where: Base-Base interactions energy: -134.712 where: short stacking energy: -79.335 Base-Backbone interact. energy: 0.968 local terms energy: -145.123001 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -4.451 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: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -288.511898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.511898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.511898 (E_RNA) where: Base-Base interactions energy: -133.720 where: short stacking energy: -74.333 Base-Backbone interact. energy: 1.125 local terms energy: -155.916760 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -9.502 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: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -758.431799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.431799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.431799 (E_RNA) where: Base-Base interactions energy: -533.861 where: short stacking energy: -199.840 Base-Backbone interact. energy: -1.618 local terms energy: -222.952452 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -715.051633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.051633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.051633 (E_RNA) where: Base-Base interactions energy: -480.895 where: short stacking energy: -190.389 Base-Backbone interact. energy: -1.168 local terms energy: -232.988446 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -54.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -649.239607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.239607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.239607 (E_RNA) where: Base-Base interactions energy: -442.173 where: short stacking energy: -169.283 Base-Backbone interact. energy: 1.299 local terms energy: -208.365626 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -669.617142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.617142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.617142 (E_RNA) where: Base-Base interactions energy: -460.517 where: short stacking energy: -191.419 Base-Backbone interact. energy: -0.096 local terms energy: -209.003941 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -527.220329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.220329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.220329 (E_RNA) where: Base-Base interactions energy: -338.738 where: short stacking energy: -157.405 Base-Backbone interact. energy: -1.456 local terms energy: -187.026247 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -524.149828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.149828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.149828 (E_RNA) where: Base-Base interactions energy: -344.617 where: short stacking energy: -154.175 Base-Backbone interact. energy: -2.592 local terms energy: -176.940801 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -32.710 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: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -377.981906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.981906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.981906 (E_RNA) where: Base-Base interactions energy: -221.039 where: short stacking energy: -119.304 Base-Backbone interact. energy: 0.296 local terms energy: -157.238407 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -343.876802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.876802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.876802 (E_RNA) where: Base-Base interactions energy: -189.407 where: short stacking energy: -95.801 Base-Backbone interact. energy: 0.443 local terms energy: -154.912444 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -292.220694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.220694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.220694 (E_RNA) where: Base-Base interactions energy: -151.775 where: short stacking energy: -88.849 Base-Backbone interact. energy: -0.809 local terms energy: -139.636628 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -8.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -291.244006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.244006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.244006 (E_RNA) where: Base-Base interactions energy: -153.187 where: short stacking energy: -76.563 Base-Backbone interact. energy: 1.243 local terms energy: -139.299997 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -770.580607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.580607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.580607 (E_RNA) where: Base-Base interactions energy: -542.625 where: short stacking energy: -185.102 Base-Backbone interact. energy: -1.108 local terms energy: -226.847614 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -52.522 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: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -715.387241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.387241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.387241 (E_RNA) where: Base-Base interactions energy: -486.712 where: short stacking energy: -184.722 Base-Backbone interact. energy: -0.024 local terms energy: -228.651169 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -28.941 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: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -699.641995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.641995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.641995 (E_RNA) where: Base-Base interactions energy: -478.623 where: short stacking energy: -203.333 Base-Backbone interact. energy: -1.384 local terms energy: -219.634765 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -57.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -662.081550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.081550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.081550 (E_RNA) where: Base-Base interactions energy: -458.447 where: short stacking energy: -177.505 Base-Backbone interact. energy: -0.737 local terms energy: -202.897356 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -569.660967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.660967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.660967 (E_RNA) where: Base-Base interactions energy: -344.155 where: short stacking energy: -148.121 Base-Backbone interact. energy: 0.982 local terms energy: -226.488268 where: bonds (distance) C4'-P energy: -52.413 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -497.829852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.829852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.829852 (E_RNA) where: Base-Base interactions energy: -320.606 where: short stacking energy: -136.153 Base-Backbone interact. energy: -0.063 local terms energy: -177.160698 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -384.778473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.778473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.778473 (E_RNA) where: Base-Base interactions energy: -229.488 where: short stacking energy: -115.474 Base-Backbone interact. energy: -0.957 local terms energy: -154.332989 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -17.865 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: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -299.679180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.679180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.679180 (E_RNA) where: Base-Base interactions energy: -156.067 where: short stacking energy: -99.704 Base-Backbone interact. energy: 1.046 local terms energy: -144.658597 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -286.563899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.563899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.563899 (E_RNA) where: Base-Base interactions energy: -128.609 where: short stacking energy: -66.675 Base-Backbone interact. energy: -0.744 local terms energy: -157.210905 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -19.270 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: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -283.545059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.545059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.545059 (E_RNA) where: Base-Base interactions energy: -149.332 where: short stacking energy: -95.715 Base-Backbone interact. energy: -0.186 local terms energy: -134.027336 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -15.513 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: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -763.884587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.884587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.884587 (E_RNA) where: Base-Base interactions energy: -544.563 where: short stacking energy: -198.197 Base-Backbone interact. energy: -0.876 local terms energy: -218.445100 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -728.792466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.792466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.792466 (E_RNA) where: Base-Base interactions energy: -513.660 where: short stacking energy: -184.437 Base-Backbone interact. energy: -1.752 local terms energy: -213.379861 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -679.877249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.877249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.877249 (E_RNA) where: Base-Base interactions energy: -474.700 where: short stacking energy: -184.657 Base-Backbone interact. energy: -0.734 local terms energy: -204.442781 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -32.155 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -632.774312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.774312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.774312 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -193.530 Base-Backbone interact. energy: -2.112 local terms energy: -204.049464 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -25.105 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: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -598.406100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.406100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.406100 (E_RNA) where: Base-Base interactions energy: -403.044 where: short stacking energy: -156.047 Base-Backbone interact. energy: -1.439 local terms energy: -193.922860 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -473.168262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.168262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.168262 (E_RNA) where: Base-Base interactions energy: -299.447 where: short stacking energy: -112.276 Base-Backbone interact. energy: -1.284 local terms energy: -172.437856 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -394.501824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.501824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.501824 (E_RNA) where: Base-Base interactions energy: -229.427 where: short stacking energy: -110.787 Base-Backbone interact. energy: 2.160 local terms energy: -167.235360 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -328.319140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.319140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.319140 (E_RNA) where: Base-Base interactions energy: -157.496 where: short stacking energy: -82.712 Base-Backbone interact. energy: -0.705 local terms energy: -170.118799 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -12.039 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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -301.187373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.187373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.187373 (E_RNA) where: Base-Base interactions energy: -152.757 where: short stacking energy: -101.972 Base-Backbone interact. energy: -0.458 local terms energy: -147.973033 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -14.441 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: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -276.322477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.322477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.322477 (E_RNA) where: Base-Base interactions energy: -125.643 where: short stacking energy: -68.419 Base-Backbone interact. energy: -0.894 local terms energy: -149.785520 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -27.669 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: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -767.053586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.053586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.053586 (E_RNA) where: Base-Base interactions energy: -554.212 where: short stacking energy: -200.501 Base-Backbone interact. energy: -1.246 local terms energy: -211.596168 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -725.145507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.145507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.145507 (E_RNA) where: Base-Base interactions energy: -527.125 where: short stacking energy: -180.520 Base-Backbone interact. energy: -1.958 local terms energy: -196.062374 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -40.011 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: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -678.739319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.739319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.739319 (E_RNA) where: Base-Base interactions energy: -466.319 where: short stacking energy: -193.854 Base-Backbone interact. energy: -0.199 local terms energy: -212.221209 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -46.801 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: 50 Temperature: 1.050000 Total energy: -638.463319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.463319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.463319 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -193.585 Base-Backbone interact. energy: -1.698 local terms energy: -221.114944 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -618.712220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.712220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.712220 (E_RNA) where: Base-Base interactions energy: -441.596 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.492 local terms energy: -176.624041 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -472.190420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.190420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.190420 (E_RNA) where: Base-Base interactions energy: -296.512 where: short stacking energy: -134.582 Base-Backbone interact. energy: -1.314 local terms energy: -174.364776 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -394.050321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.050321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.050321 (E_RNA) where: Base-Base interactions energy: -239.069 where: short stacking energy: -119.518 Base-Backbone interact. energy: -0.936 local terms energy: -154.044638 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -17.496 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: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -315.918936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.918936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.918936 (E_RNA) where: Base-Base interactions energy: -165.533 where: short stacking energy: -76.970 Base-Backbone interact. energy: -3.299 local terms energy: -147.086538 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -10.909 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: 50 Temperature: 1.300000 Total energy: -323.073964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.073964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.073964 (E_RNA) where: Base-Base interactions energy: -176.306 where: short stacking energy: -83.652 Base-Backbone interact. energy: -0.311 local terms energy: -146.457438 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -288.372549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.372549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.372549 (E_RNA) where: Base-Base interactions energy: -144.519 where: short stacking energy: -62.727 Base-Backbone interact. energy: -1.162 local terms energy: -142.690889 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: 1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -751.155585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.155585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.155585 (E_RNA) where: Base-Base interactions energy: -527.516 where: short stacking energy: -198.232 Base-Backbone interact. energy: -1.261 local terms energy: -222.378835 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -56.437 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: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -720.821858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.821858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.821858 (E_RNA) where: Base-Base interactions energy: -507.963 where: short stacking energy: -195.810 Base-Backbone interact. energy: -0.980 local terms energy: -211.878189 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -676.581690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.581690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.581690 (E_RNA) where: Base-Base interactions energy: -468.762 where: short stacking energy: -192.296 Base-Backbone interact. energy: 1.773 local terms energy: -209.593189 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -619.090379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.090379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.090379 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -170.398 Base-Backbone interact. energy: -2.503 local terms energy: -187.633382 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -596.687556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.687556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.687556 (E_RNA) where: Base-Base interactions energy: -389.141 where: short stacking energy: -175.932 Base-Backbone interact. energy: -0.400 local terms energy: -207.146705 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -48.991 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: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -478.392946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.392946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.392946 (E_RNA) where: Base-Base interactions energy: -306.383 where: short stacking energy: -148.800 Base-Backbone interact. energy: -2.311 local terms energy: -169.698930 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -399.677213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.677213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.677213 (E_RNA) where: Base-Base interactions energy: -233.920 where: short stacking energy: -95.377 Base-Backbone interact. energy: -2.345 local terms energy: -163.411417 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -370.104657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.104657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.104657 (E_RNA) where: Base-Base interactions energy: -203.335 where: short stacking energy: -108.855 Base-Backbone interact. energy: -0.737 local terms energy: -166.032545 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -340.432903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.432903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.432903 (E_RNA) where: Base-Base interactions energy: -191.433 where: short stacking energy: -99.874 Base-Backbone interact. energy: -1.686 local terms energy: -147.314782 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -16.711 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: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -291.069554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.069554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.069554 (E_RNA) where: Base-Base interactions energy: -148.039 where: short stacking energy: -82.777 Base-Backbone interact. energy: -0.330 local terms energy: -142.700481 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -14.443 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: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -766.574572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.574572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.574572 (E_RNA) where: Base-Base interactions energy: -525.607 where: short stacking energy: -206.028 Base-Backbone interact. energy: -0.350 local terms energy: -240.616961 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -57.970 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: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -734.482570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.482570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.482570 (E_RNA) where: Base-Base interactions energy: -522.016 where: short stacking energy: -190.765 Base-Backbone interact. energy: -1.080 local terms energy: -211.386935 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -692.902226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.902226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.902226 (E_RNA) where: Base-Base interactions energy: -476.151 where: short stacking energy: -204.598 Base-Backbone interact. energy: 0.108 local terms energy: -216.859410 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -633.537353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.537353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.537353 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -170.819 Base-Backbone interact. energy: -1.523 local terms energy: -195.331718 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -577.625252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.625252 (E_RNA) where: Base-Base interactions energy: -384.609 where: short stacking energy: -169.398 Base-Backbone interact. energy: -1.689 local terms energy: -191.326954 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -500.419237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.419237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.419237 (E_RNA) where: Base-Base interactions energy: -311.352 where: short stacking energy: -149.389 Base-Backbone interact. energy: -1.774 local terms energy: -187.293496 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -442.511692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.511692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.511692 (E_RNA) where: Base-Base interactions energy: -272.649 where: short stacking energy: -119.730 Base-Backbone interact. energy: -1.660 local terms energy: -168.202109 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -337.666911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.666911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.666911 (E_RNA) where: Base-Base interactions energy: -187.849 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.251 local terms energy: -149.566121 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -340.271188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.271188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.271188 (E_RNA) where: Base-Base interactions energy: -203.904 where: short stacking energy: -91.587 Base-Backbone interact. energy: -2.050 local terms energy: -134.316611 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -281.621266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.621266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.621266 (E_RNA) where: Base-Base interactions energy: -135.388 where: short stacking energy: -69.569 Base-Backbone interact. energy: 1.343 local terms energy: -147.575412 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: 1.046 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: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -752.520131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.520131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.520131 (E_RNA) where: Base-Base interactions energy: -518.673 where: short stacking energy: -196.563 Base-Backbone interact. energy: -1.395 local terms energy: -232.452244 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -58.512 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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -742.631821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.631821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.631821 (E_RNA) where: Base-Base interactions energy: -508.380 where: short stacking energy: -214.850 Base-Backbone interact. energy: -0.649 local terms energy: -233.603089 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -59.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -700.697268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.697268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.697268 (E_RNA) where: Base-Base interactions energy: -492.758 where: short stacking energy: -189.755 Base-Backbone interact. energy: -0.721 local terms energy: -207.217799 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -49.268 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -620.155914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.155914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.155914 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -149.214 Base-Backbone interact. energy: -2.318 local terms energy: -212.888311 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -558.382216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.382216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.382216 (E_RNA) where: Base-Base interactions energy: -378.104 where: short stacking energy: -184.044 Base-Backbone interact. energy: -1.105 local terms energy: -179.173048 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -505.947763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.947763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.947763 (E_RNA) where: Base-Base interactions energy: -316.279 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.579 local terms energy: -189.089371 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -429.130172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.130172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.130172 (E_RNA) where: Base-Base interactions energy: -265.754 where: short stacking energy: -131.815 Base-Backbone interact. energy: 2.605 local terms energy: -165.980866 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -24.573 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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -378.009458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.009458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.009458 (E_RNA) where: Base-Base interactions energy: -218.998 where: short stacking energy: -112.148 Base-Backbone interact. energy: -0.910 local terms energy: -158.101352 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -342.857298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.857298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.857298 (E_RNA) where: Base-Base interactions energy: -192.158 where: short stacking energy: -90.178 Base-Backbone interact. energy: -0.551 local terms energy: -150.148215 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -275.134913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.134913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.134913 (E_RNA) where: Base-Base interactions energy: -145.216 where: short stacking energy: -78.223 Base-Backbone interact. energy: 1.678 local terms energy: -131.597475 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -757.987123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.987123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.987123 (E_RNA) where: Base-Base interactions energy: -516.971 where: short stacking energy: -188.031 Base-Backbone interact. energy: 0.867 local terms energy: -241.883345 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -62.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -726.319810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.319810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.319810 (E_RNA) where: Base-Base interactions energy: -513.344 where: short stacking energy: -208.512 Base-Backbone interact. energy: 0.077 local terms energy: -213.052761 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -59.113 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -682.901916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.901916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.901916 (E_RNA) where: Base-Base interactions energy: -471.220 where: short stacking energy: -193.108 Base-Backbone interact. energy: 0.805 local terms energy: -212.486859 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -624.542635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.542635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.542635 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -165.118 Base-Backbone interact. energy: -1.865 local terms energy: -193.049072 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -581.626815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.626815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626815 (E_RNA) where: Base-Base interactions energy: -368.940 where: short stacking energy: -169.404 Base-Backbone interact. energy: -1.778 local terms energy: -210.909421 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -482.965758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.965758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.965758 (E_RNA) where: Base-Base interactions energy: -294.997 where: short stacking energy: -128.023 Base-Backbone interact. energy: -0.246 local terms energy: -187.722686 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -424.054567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.054567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.054567 (E_RNA) where: Base-Base interactions energy: -245.032 where: short stacking energy: -117.876 Base-Backbone interact. energy: -0.459 local terms energy: -178.563363 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -411.657933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.657933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.657933 (E_RNA) where: Base-Base interactions energy: -272.274 where: short stacking energy: -136.345 Base-Backbone interact. energy: -1.215 local terms energy: -138.169136 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -308.301441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.301441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.301441 (E_RNA) where: Base-Base interactions energy: -172.902 where: short stacking energy: -76.515 Base-Backbone interact. energy: -1.542 local terms energy: -133.856764 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -272.587719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.587719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.587719 (E_RNA) where: Base-Base interactions energy: -126.651 where: short stacking energy: -68.729 Base-Backbone interact. energy: -1.294 local terms energy: -144.643408 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -5.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -750.911927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.911927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.911927 (E_RNA) where: Base-Base interactions energy: -521.538 where: short stacking energy: -202.726 Base-Backbone interact. energy: -2.216 local terms energy: -227.157658 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -727.511041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.511041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.511041 (E_RNA) where: Base-Base interactions energy: -508.990 where: short stacking energy: -205.068 Base-Backbone interact. energy: -0.795 local terms energy: -217.725621 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -54.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -687.423070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.423070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.423070 (E_RNA) where: Base-Base interactions energy: -470.353 where: short stacking energy: -181.362 Base-Backbone interact. energy: -0.916 local terms energy: -216.153796 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -53.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -634.861928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.861928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.861928 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -162.637 Base-Backbone interact. energy: 0.854 local terms energy: -206.646829 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -39.976 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: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -593.585481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.585481 (E_RNA) where: Base-Base interactions energy: -376.998 where: short stacking energy: -178.310 Base-Backbone interact. energy: -1.092 local terms energy: -215.495224 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -494.960616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.960616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.960616 (E_RNA) where: Base-Base interactions energy: -321.667 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.418 local terms energy: -172.875301 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -24.366 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: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -472.313627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.313627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.313627 (E_RNA) where: Base-Base interactions energy: -291.161 where: short stacking energy: -138.361 Base-Backbone interact. energy: -0.851 local terms energy: -180.301669 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -366.836917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.836917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.836917 (E_RNA) where: Base-Base interactions energy: -196.832 where: short stacking energy: -106.270 Base-Backbone interact. energy: -0.377 local terms energy: -169.628024 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -31.697 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: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -315.325548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.325548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.325548 (E_RNA) where: Base-Base interactions energy: -165.360 where: short stacking energy: -101.573 Base-Backbone interact. energy: -0.235 local terms energy: -149.730382 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -15.504 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: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -256.480782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.480782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.480782 (E_RNA) where: Base-Base interactions energy: -128.031 where: short stacking energy: -84.065 Base-Backbone interact. energy: -0.168 local terms energy: -128.280923 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -752.695454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.695454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.695454 (E_RNA) where: Base-Base interactions energy: -520.293 where: short stacking energy: -199.051 Base-Backbone interact. energy: -1.348 local terms energy: -231.054800 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -26.884 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: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -731.041218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.041218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.041218 (E_RNA) where: Base-Base interactions energy: -510.247 where: short stacking energy: -194.796 Base-Backbone interact. energy: -0.547 local terms energy: -220.247258 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -57.875 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: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -681.191214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.191214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.191214 (E_RNA) where: Base-Base interactions energy: -476.120 where: short stacking energy: -201.654 Base-Backbone interact. energy: -0.921 local terms energy: -204.150537 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -636.405250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.405250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.405250 (E_RNA) where: Base-Base interactions energy: -431.542 where: short stacking energy: -185.218 Base-Backbone interact. energy: -0.413 local terms energy: -204.449728 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -627.183593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.183593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.183593 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -190.824 Base-Backbone interact. energy: -2.638 local terms energy: -204.128294 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -473.706089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.706089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.706089 (E_RNA) where: Base-Base interactions energy: -310.516 where: short stacking energy: -128.868 Base-Backbone interact. energy: 2.432 local terms energy: -165.622849 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -459.153078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.153078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.153078 (E_RNA) where: Base-Base interactions energy: -282.850 where: short stacking energy: -130.071 Base-Backbone interact. energy: -1.299 local terms energy: -175.004241 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -379.503658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.503658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.503658 (E_RNA) where: Base-Base interactions energy: -214.080 where: short stacking energy: -96.557 Base-Backbone interact. energy: -0.291 local terms energy: -165.132960 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -296.888754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.888754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.888754 (E_RNA) where: Base-Base interactions energy: -154.164 where: short stacking energy: -83.462 Base-Backbone interact. energy: 1.815 local terms energy: -144.539450 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -20.140 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: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -250.133372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.133372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.133372 (E_RNA) where: Base-Base interactions energy: -119.344 where: short stacking energy: -58.902 Base-Backbone interact. energy: -0.109 local terms energy: -130.680073 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: 1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -770.698038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.698038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.698038 (E_RNA) where: Base-Base interactions energy: -520.971 where: short stacking energy: -206.380 Base-Backbone interact. energy: 1.021 local terms energy: -250.748033 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -61.309 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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -733.412112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.412112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.412112 (E_RNA) where: Base-Base interactions energy: -505.955 where: short stacking energy: -199.027 Base-Backbone interact. energy: 0.691 local terms energy: -228.148667 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -60.821 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -686.995818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.995818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.995818 (E_RNA) where: Base-Base interactions energy: -476.213 where: short stacking energy: -185.193 Base-Backbone interact. energy: 1.583 local terms energy: -212.365726 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -631.743094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.743094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.743094 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -175.896 Base-Backbone interact. energy: -0.702 local terms energy: -202.017318 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -590.686886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.686886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.686886 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -177.214 Base-Backbone interact. energy: -0.280 local terms energy: -195.445445 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -502.934563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.934563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.934563 (E_RNA) where: Base-Base interactions energy: -314.791 where: short stacking energy: -146.254 Base-Backbone interact. energy: 0.230 local terms energy: -188.373739 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -30.894 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: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -469.476542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.476542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.476542 (E_RNA) where: Base-Base interactions energy: -294.414 where: short stacking energy: -128.064 Base-Backbone interact. energy: -1.257 local terms energy: -173.805365 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -358.495159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.495159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.495159 (E_RNA) where: Base-Base interactions energy: -219.132 where: short stacking energy: -104.300 Base-Backbone interact. energy: -0.150 local terms energy: -139.213729 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -331.637026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.637026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.637026 (E_RNA) where: Base-Base interactions energy: -177.476 where: short stacking energy: -94.312 Base-Backbone interact. energy: 1.358 local terms energy: -155.519180 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -13.497 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: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -183.440964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.440964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.440964 (E_RNA) where: Base-Base interactions energy: -61.397 where: short stacking energy: -46.284 Base-Backbone interact. energy: 0.277 local terms energy: -122.320735 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: 6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -758.324440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.324440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.324440 (E_RNA) where: Base-Base interactions energy: -524.740 where: short stacking energy: -207.517 Base-Backbone interact. energy: -1.324 local terms energy: -232.261053 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -56.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -736.781317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.781317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.781317 (E_RNA) where: Base-Base interactions energy: -519.344 where: short stacking energy: -203.259 Base-Backbone interact. energy: -0.808 local terms energy: -216.628694 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -57.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -697.895883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.895883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.895883 (E_RNA) where: Base-Base interactions energy: -491.770 where: short stacking energy: -183.402 Base-Backbone interact. energy: -0.622 local terms energy: -205.504724 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -31.343 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: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -656.266690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.266690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.266690 (E_RNA) where: Base-Base interactions energy: -442.685 where: short stacking energy: -190.529 Base-Backbone interact. energy: -1.219 local terms energy: -212.363128 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -45.180 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: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -531.821326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.821326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.821326 (E_RNA) where: Base-Base interactions energy: -356.458 where: short stacking energy: -143.865 Base-Backbone interact. energy: 2.752 local terms energy: -178.115173 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -19.932 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: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -490.872760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.872760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.872760 (E_RNA) where: Base-Base interactions energy: -302.582 where: short stacking energy: -125.830 Base-Backbone interact. energy: -0.588 local terms energy: -187.702884 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -475.696136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.696136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.696136 (E_RNA) where: Base-Base interactions energy: -310.823 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.783 local terms energy: -164.089833 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -360.312007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.312007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.312007 (E_RNA) where: Base-Base interactions energy: -197.272 where: short stacking energy: -112.344 Base-Backbone interact. energy: -0.823 local terms energy: -162.216909 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -313.204013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.204013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.204013 (E_RNA) where: Base-Base interactions energy: -173.732 where: short stacking energy: -99.061 Base-Backbone interact. energy: -0.937 local terms energy: -138.535631 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -188.667843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.667843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.667843 (E_RNA) where: Base-Base interactions energy: -70.101 where: short stacking energy: -55.970 Base-Backbone interact. energy: -0.744 local terms energy: -117.822921 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: 1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -734.314917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.314917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.314917 (E_RNA) where: Base-Base interactions energy: -499.365 where: short stacking energy: -199.327 Base-Backbone interact. energy: -1.230 local terms energy: -233.720407 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -63.212 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: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -717.599320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.599320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.599320 (E_RNA) where: Base-Base interactions energy: -497.683 where: short stacking energy: -190.915 Base-Backbone interact. energy: -0.474 local terms energy: -219.442036 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -54.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -707.260734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.260734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.260734 (E_RNA) where: Base-Base interactions energy: -497.385 where: short stacking energy: -181.609 Base-Backbone interact. energy: -1.086 local terms energy: -208.789560 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -611.160222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.160222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.160222 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -176.697 Base-Backbone interact. energy: 0.427 local terms energy: -193.572146 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -40.280 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -545.333043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.333043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.333043 (E_RNA) where: Base-Base interactions energy: -354.967 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.062 local terms energy: -190.304251 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -481.066057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.066057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.066057 (E_RNA) where: Base-Base interactions energy: -316.238 where: short stacking energy: -146.875 Base-Backbone interact. energy: -1.101 local terms energy: -163.726861 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -486.264993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.264993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.264993 (E_RNA) where: Base-Base interactions energy: -311.766 where: short stacking energy: -133.323 Base-Backbone interact. energy: 2.287 local terms energy: -176.786013 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -336.389633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.389633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.389633 (E_RNA) where: Base-Base interactions energy: -174.071 where: short stacking energy: -75.179 Base-Backbone interact. energy: 2.322 local terms energy: -164.639819 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -301.772912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.772912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.772912 (E_RNA) where: Base-Base interactions energy: -171.355 where: short stacking energy: -81.519 Base-Backbone interact. energy: 1.160 local terms energy: -131.578190 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -17.475 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: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -191.317782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.317782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.317782 (E_RNA) where: Base-Base interactions energy: -63.556 where: short stacking energy: -56.729 Base-Backbone interact. energy: 0.013 local terms energy: -127.774074 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: 1.546 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: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -718.200925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.200925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.200925 (E_RNA) where: Base-Base interactions energy: -497.515 where: short stacking energy: -184.255 Base-Backbone interact. energy: -0.588 local terms energy: -220.097776 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -728.538877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.538877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.538877 (E_RNA) where: Base-Base interactions energy: -505.894 where: short stacking energy: -187.421 Base-Backbone interact. energy: -1.759 local terms energy: -220.886251 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -57.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -717.671376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.671376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.671376 (E_RNA) where: Base-Base interactions energy: -480.047 where: short stacking energy: -189.193 Base-Backbone interact. energy: -0.949 local terms energy: -236.675002 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -640.421348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.421348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.421348 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.093 local terms energy: -205.377702 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -25.380 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -571.092382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.092382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.092382 (E_RNA) where: Base-Base interactions energy: -367.236 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.344 local terms energy: -203.512354 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -471.048746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.048746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.048746 (E_RNA) where: Base-Base interactions energy: -293.876 where: short stacking energy: -130.755 Base-Backbone interact. energy: 2.110 local terms energy: -179.282469 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -469.877006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.877006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.877006 (E_RNA) where: Base-Base interactions energy: -303.360 where: short stacking energy: -126.383 Base-Backbone interact. energy: 0.021 local terms energy: -166.538059 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -295.449245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.449245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.449245 (E_RNA) where: Base-Base interactions energy: -151.802 where: short stacking energy: -85.876 Base-Backbone interact. energy: 0.729 local terms energy: -144.376649 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -305.319898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.319898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.319898 (E_RNA) where: Base-Base interactions energy: -151.664 where: short stacking energy: -93.828 Base-Backbone interact. energy: -0.500 local terms energy: -153.155777 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -193.074543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.074543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.074543 (E_RNA) where: Base-Base interactions energy: -91.256 where: short stacking energy: -60.773 Base-Backbone interact. energy: 3.176 local terms energy: -104.993909 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: 6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -731.953115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.953115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.953115 (E_RNA) where: Base-Base interactions energy: -500.613 where: short stacking energy: -202.100 Base-Backbone interact. energy: -0.458 local terms energy: -230.882727 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -53.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -724.715447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.715447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.715447 (E_RNA) where: Base-Base interactions energy: -499.873 where: short stacking energy: -191.655 Base-Backbone interact. energy: -0.917 local terms energy: -223.925301 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -708.253201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.253201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.253201 (E_RNA) where: Base-Base interactions energy: -497.141 where: short stacking energy: -186.738 Base-Backbone interact. energy: -1.262 local terms energy: -209.850217 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -633.384582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.384582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.384582 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -178.616 Base-Backbone interact. energy: -0.701 local terms energy: -209.206056 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -548.147424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.147424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.147424 (E_RNA) where: Base-Base interactions energy: -357.483 where: short stacking energy: -153.353 Base-Backbone interact. energy: -2.729 local terms energy: -187.934954 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -453.733158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.733158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.733158 (E_RNA) where: Base-Base interactions energy: -277.195 where: short stacking energy: -124.026 Base-Backbone interact. energy: -0.341 local terms energy: -176.197214 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -494.647260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.647260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.647260 (E_RNA) where: Base-Base interactions energy: -329.100 where: short stacking energy: -133.145 Base-Backbone interact. energy: -0.877 local terms energy: -164.670635 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -337.826358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.826358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.826358 (E_RNA) where: Base-Base interactions energy: -201.007 where: short stacking energy: -89.035 Base-Backbone interact. energy: 2.110 local terms energy: -138.929575 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -2.566 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -295.129313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.129313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.129313 (E_RNA) where: Base-Base interactions energy: -162.283 where: short stacking energy: -79.096 Base-Backbone interact. energy: 0.362 local terms energy: -133.208125 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -215.313465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.313465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.313465 (E_RNA) where: Base-Base interactions energy: -91.186 where: short stacking energy: -58.935 Base-Backbone interact. energy: -0.235 local terms energy: -123.892087 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -732.562591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.562591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.562591 (E_RNA) where: Base-Base interactions energy: -506.281 where: short stacking energy: -194.171 Base-Backbone interact. energy: -1.652 local terms energy: -224.629769 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -712.779530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.779530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.779530 (E_RNA) where: Base-Base interactions energy: -491.776 where: short stacking energy: -192.860 Base-Backbone interact. energy: -0.366 local terms energy: -220.636749 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -23.333 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: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -720.840551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.840551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.840551 (E_RNA) where: Base-Base interactions energy: -518.843 where: short stacking energy: -186.552 Base-Backbone interact. energy: -0.376 local terms energy: -201.621412 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -56.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -643.449703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.449703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.449703 (E_RNA) where: Base-Base interactions energy: -431.326 where: short stacking energy: -165.822 Base-Backbone interact. energy: -1.088 local terms energy: -211.035834 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -46.216 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: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -537.492875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.492875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.492875 (E_RNA) where: Base-Base interactions energy: -338.406 where: short stacking energy: -159.550 Base-Backbone interact. energy: 0.303 local terms energy: -199.389874 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -401.633982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.633982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.633982 (E_RNA) where: Base-Base interactions energy: -230.402 where: short stacking energy: -124.314 Base-Backbone interact. energy: -0.176 local terms energy: -171.055309 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -478.040462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.040462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.040462 (E_RNA) where: Base-Base interactions energy: -316.611 where: short stacking energy: -122.564 Base-Backbone interact. energy: -1.190 local terms energy: -160.239019 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -18.980 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: 62 Temperature: 1.250000 Total energy: -294.964980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.964980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.964980 (E_RNA) where: Base-Base interactions energy: -157.432 where: short stacking energy: -93.262 Base-Backbone interact. energy: 0.286 local terms energy: -137.819200 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -290.337314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.337314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.337314 (E_RNA) where: Base-Base interactions energy: -158.119 where: short stacking energy: -94.191 Base-Backbone interact. energy: -1.444 local terms energy: -130.773819 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -7.696 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: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -239.618901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.618901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.618901 (E_RNA) where: Base-Base interactions energy: -102.637 where: short stacking energy: -69.454 Base-Backbone interact. energy: -0.304 local terms energy: -136.677060 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -747.057787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.057787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.057787 (E_RNA) where: Base-Base interactions energy: -508.188 where: short stacking energy: -212.479 Base-Backbone interact. energy: 0.119 local terms energy: -238.989172 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -56.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -724.013471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.013471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.013471 (E_RNA) where: Base-Base interactions energy: -494.518 where: short stacking energy: -204.046 Base-Backbone interact. energy: -1.496 local terms energy: -227.999016 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -716.235283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.235283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.235283 (E_RNA) where: Base-Base interactions energy: -486.733 where: short stacking energy: -184.921 Base-Backbone interact. energy: 0.741 local terms energy: -230.243548 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -64.110 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: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -636.499389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.499389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.499389 (E_RNA) where: Base-Base interactions energy: -446.314 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.569 local terms energy: -189.616463 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -529.686899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.686899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.686899 (E_RNA) where: Base-Base interactions energy: -329.077 where: short stacking energy: -154.190 Base-Backbone interact. energy: -1.128 local terms energy: -199.481912 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -37.167 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: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -524.959571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.959571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.959571 (E_RNA) where: Base-Base interactions energy: -340.634 where: short stacking energy: -134.574 Base-Backbone interact. energy: 0.492 local terms energy: -184.818006 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -363.661120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.661120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.661120 (E_RNA) where: Base-Base interactions energy: -206.875 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.548 local terms energy: -156.239045 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -340.491148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.491148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.491148 (E_RNA) where: Base-Base interactions energy: -193.608 where: short stacking energy: -97.747 Base-Backbone interact. energy: 1.404 local terms energy: -148.287729 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -13.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -287.422530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.422530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.422530 (E_RNA) where: Base-Base interactions energy: -133.984 where: short stacking energy: -79.208 Base-Backbone interact. energy: -0.720 local terms energy: -152.718164 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -7.972 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: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -243.543673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.543673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.543673 (E_RNA) where: Base-Base interactions energy: -109.548 where: short stacking energy: -59.776 Base-Backbone interact. energy: 1.886 local terms energy: -135.881343 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -714.213246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.213246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.213246 (E_RNA) where: Base-Base interactions energy: -484.488 where: short stacking energy: -200.060 Base-Backbone interact. energy: -0.746 local terms energy: -228.979150 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -55.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -692.822011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.822011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.822011 (E_RNA) where: Base-Base interactions energy: -476.760 where: short stacking energy: -187.594 Base-Backbone interact. energy: 1.294 local terms energy: -217.356155 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -724.273054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.273054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.273054 (E_RNA) where: Base-Base interactions energy: -495.156 where: short stacking energy: -205.768 Base-Backbone interact. energy: -1.560 local terms energy: -227.557038 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -627.877244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.877244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.877244 (E_RNA) where: Base-Base interactions energy: -421.286 where: short stacking energy: -179.102 Base-Backbone interact. energy: 0.543 local terms energy: -207.134991 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -547.150533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.150533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.150533 (E_RNA) where: Base-Base interactions energy: -353.155 where: short stacking energy: -156.081 Base-Backbone interact. energy: 1.652 local terms energy: -195.647495 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -465.160556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.160556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.160556 (E_RNA) where: Base-Base interactions energy: -290.933 where: short stacking energy: -125.628 Base-Backbone interact. energy: 1.006 local terms energy: -175.233997 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -374.720854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.720854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.720854 (E_RNA) where: Base-Base interactions energy: -213.853 where: short stacking energy: -100.874 Base-Backbone interact. energy: -1.597 local terms energy: -159.270386 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -372.668440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.668440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.668440 (E_RNA) where: Base-Base interactions energy: -219.407 where: short stacking energy: -111.936 Base-Backbone interact. energy: -1.049 local terms energy: -152.212750 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -246.324871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.324871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.324871 (E_RNA) where: Base-Base interactions energy: -111.555 where: short stacking energy: -59.306 Base-Backbone interact. energy: -0.709 local terms energy: -134.060557 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -278.355565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.355565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.355565 (E_RNA) where: Base-Base interactions energy: -141.504 where: short stacking energy: -67.979 Base-Backbone interact. energy: 1.283 local terms energy: -138.134679 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: 1.108 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: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -727.474682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.474682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.474682 (E_RNA) where: Base-Base interactions energy: -498.413 where: short stacking energy: -193.660 Base-Backbone interact. energy: -2.446 local terms energy: -226.616122 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -62.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -713.365646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.365646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.365646 (E_RNA) where: Base-Base interactions energy: -495.577 where: short stacking energy: -192.802 Base-Backbone interact. energy: -0.180 local terms energy: -217.609287 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -48.832 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: 65 Temperature: 1.000000 Total energy: -685.398239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.398239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.398239 (E_RNA) where: Base-Base interactions energy: -481.227 where: short stacking energy: -179.342 Base-Backbone interact. energy: -0.781 local terms energy: -203.390238 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -629.483792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.483792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.483792 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -181.641 Base-Backbone interact. energy: -0.609 local terms energy: -198.134163 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -563.339543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.339543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.339543 (E_RNA) where: Base-Base interactions energy: -381.815 where: short stacking energy: -145.883 Base-Backbone interact. energy: -2.629 local terms energy: -178.895467 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -29.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -503.570084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.570084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.570084 (E_RNA) where: Base-Base interactions energy: -316.510 where: short stacking energy: -151.886 Base-Backbone interact. energy: -0.838 local terms energy: -186.222253 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -382.449035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.449035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.449035 (E_RNA) where: Base-Base interactions energy: -219.935 where: short stacking energy: -97.858 Base-Backbone interact. energy: -0.761 local terms energy: -161.753743 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -375.615412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.615412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.615412 (E_RNA) where: Base-Base interactions energy: -221.077 where: short stacking energy: -109.740 Base-Backbone interact. energy: 2.865 local terms energy: -157.403962 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -26.186 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: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -247.538849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.538849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.538849 (E_RNA) where: Base-Base interactions energy: -101.550 where: short stacking energy: -54.416 Base-Backbone interact. energy: 3.080 local terms energy: -149.069071 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -283.200096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.200096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.200096 (E_RNA) where: Base-Base interactions energy: -145.308 where: short stacking energy: -66.637 Base-Backbone interact. energy: 3.652 local terms energy: -141.543687 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: 0.654 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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -711.060971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.060971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.060971 (E_RNA) where: Base-Base interactions energy: -496.619 where: short stacking energy: -198.113 Base-Backbone interact. energy: -0.367 local terms energy: -214.075709 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -708.765080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.765080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.765080 (E_RNA) where: Base-Base interactions energy: -495.055 where: short stacking energy: -185.399 Base-Backbone interact. energy: -0.426 local terms energy: -213.283842 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -646.376904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.376904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.376904 (E_RNA) where: Base-Base interactions energy: -454.394 where: short stacking energy: -183.017 Base-Backbone interact. energy: -1.448 local terms energy: -190.535023 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -614.445222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.445222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.445222 (E_RNA) where: Base-Base interactions energy: -420.825 where: short stacking energy: -165.592 Base-Backbone interact. energy: -1.207 local terms energy: -192.413166 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -542.818579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.818579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.818579 (E_RNA) where: Base-Base interactions energy: -355.000 where: short stacking energy: -142.906 Base-Backbone interact. energy: -1.194 local terms energy: -186.624038 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -491.459241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.459241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.459241 (E_RNA) where: Base-Base interactions energy: -302.827 where: short stacking energy: -133.794 Base-Backbone interact. energy: -0.399 local terms energy: -188.233173 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -34.414 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: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -359.471823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.471823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.471823 (E_RNA) where: Base-Base interactions energy: -219.107 where: short stacking energy: -94.486 Base-Backbone interact. energy: -1.226 local terms energy: -139.138737 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -370.154760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.154760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.154760 (E_RNA) where: Base-Base interactions energy: -210.605 where: short stacking energy: -94.486 Base-Backbone interact. energy: -0.743 local terms energy: -158.806949 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -296.688494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.688494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.688494 (E_RNA) where: Base-Base interactions energy: -154.199 where: short stacking energy: -62.321 Base-Backbone interact. energy: -2.762 local terms energy: -139.727581 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: 1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -247.122408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.122408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.122408 (E_RNA) where: Base-Base interactions energy: -113.891 where: short stacking energy: -73.834 Base-Backbone interact. energy: -0.315 local terms energy: -132.916582 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -709.614952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.614952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.614952 (E_RNA) where: Base-Base interactions energy: -486.172 where: short stacking energy: -212.961 Base-Backbone interact. energy: 0.190 local terms energy: -223.633233 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -49.200 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: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -726.474966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.474966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.474966 (E_RNA) where: Base-Base interactions energy: -492.351 where: short stacking energy: -204.016 Base-Backbone interact. energy: -1.553 local terms energy: -232.570948 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -667.417824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.417824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.417824 (E_RNA) where: Base-Base interactions energy: -450.049 where: short stacking energy: -186.118 Base-Backbone interact. energy: -1.338 local terms energy: -216.030515 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -638.720652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.720652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.720652 (E_RNA) where: Base-Base interactions energy: -432.159 where: short stacking energy: -166.800 Base-Backbone interact. energy: -1.555 local terms energy: -205.006982 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -518.404423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.404423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.404423 (E_RNA) where: Base-Base interactions energy: -350.831 where: short stacking energy: -145.682 Base-Backbone interact. energy: -0.275 local terms energy: -167.298067 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -499.757411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.757411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.757411 (E_RNA) where: Base-Base interactions energy: -319.137 where: short stacking energy: -149.467 Base-Backbone interact. energy: -0.583 local terms energy: -180.037682 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -364.382839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.382839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.382839 (E_RNA) where: Base-Base interactions energy: -215.616 where: short stacking energy: -99.320 Base-Backbone interact. energy: 3.513 local terms energy: -152.278972 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -338.328421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.328421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.328421 (E_RNA) where: Base-Base interactions energy: -170.272 where: short stacking energy: -85.438 Base-Backbone interact. energy: -0.768 local terms energy: -167.288733 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -288.156603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.156603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.156603 (E_RNA) where: Base-Base interactions energy: -148.194 where: short stacking energy: -80.144 Base-Backbone interact. energy: 0.558 local terms energy: -140.521133 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -224.225641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.225641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.225641 (E_RNA) where: Base-Base interactions energy: -102.443 where: short stacking energy: -64.297 Base-Backbone interact. energy: 0.986 local terms energy: -122.768266 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: 1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -731.226084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.226084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.226084 (E_RNA) where: Base-Base interactions energy: -502.885 where: short stacking energy: -196.847 Base-Backbone interact. energy: 0.707 local terms energy: -229.048026 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -698.437628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.437628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.437628 (E_RNA) where: Base-Base interactions energy: -478.495 where: short stacking energy: -200.735 Base-Backbone interact. energy: -0.917 local terms energy: -219.025163 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -57.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -666.330307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.330307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.330307 (E_RNA) where: Base-Base interactions energy: -446.223 where: short stacking energy: -179.156 Base-Backbone interact. energy: -1.302 local terms energy: -218.805292 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -646.582286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.582286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.582286 (E_RNA) where: Base-Base interactions energy: -441.434 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.561 local terms energy: -204.586987 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -44.075 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: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -533.678523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.678523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.678523 (E_RNA) where: Base-Base interactions energy: -341.888 where: short stacking energy: -132.304 Base-Backbone interact. energy: -3.062 local terms energy: -188.728169 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -501.752993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.752993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.752993 (E_RNA) where: Base-Base interactions energy: -315.789 where: short stacking energy: -146.804 Base-Backbone interact. energy: 0.502 local terms energy: -186.466591 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -26.295 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: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -389.180978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.180978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.180978 (E_RNA) where: Base-Base interactions energy: -227.685 where: short stacking energy: -96.420 Base-Backbone interact. energy: -1.340 local terms energy: -160.155923 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -8.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -344.684229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.684229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.684229 (E_RNA) where: Base-Base interactions energy: -183.706 where: short stacking energy: -98.166 Base-Backbone interact. energy: 3.944 local terms energy: -164.921726 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -11.183 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: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -286.388233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.388233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.388233 (E_RNA) where: Base-Base interactions energy: -134.739 where: short stacking energy: -79.122 Base-Backbone interact. energy: -0.793 local terms energy: -150.856296 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -10.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -200.318702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.318702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.318702 (E_RNA) where: Base-Base interactions energy: -78.055 where: short stacking energy: -57.314 Base-Backbone interact. energy: -1.600 local terms energy: -120.663403 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: 9.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -748.213043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.213043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.213043 (E_RNA) where: Base-Base interactions energy: -517.277 where: short stacking energy: -203.862 Base-Backbone interact. energy: -1.398 local terms energy: -229.537864 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -59.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -713.004066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.004066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.004066 (E_RNA) where: Base-Base interactions energy: -487.339 where: short stacking energy: -189.550 Base-Backbone interact. energy: -0.319 local terms energy: -225.346101 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -56.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -682.490328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.490328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.490328 (E_RNA) where: Base-Base interactions energy: -467.767 where: short stacking energy: -184.673 Base-Backbone interact. energy: -0.505 local terms energy: -214.218502 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -47.651 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: 69 Temperature: 1.050000 Total energy: -684.775717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.775717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.775717 (E_RNA) where: Base-Base interactions energy: -484.542 where: short stacking energy: -193.323 Base-Backbone interact. energy: -0.742 local terms energy: -199.490908 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -558.772520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.772520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772520 (E_RNA) where: Base-Base interactions energy: -366.635 where: short stacking energy: -153.174 Base-Backbone interact. energy: -0.924 local terms energy: -191.213679 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -544.947984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.947984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.947984 (E_RNA) where: Base-Base interactions energy: -361.997 where: short stacking energy: -167.575 Base-Backbone interact. energy: -1.501 local terms energy: -181.449931 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -379.285409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.285409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.285409 (E_RNA) where: Base-Base interactions energy: -222.343 where: short stacking energy: -105.236 Base-Backbone interact. energy: -0.748 local terms energy: -156.193929 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -327.385187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.385187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.385187 (E_RNA) where: Base-Base interactions energy: -181.261 where: short stacking energy: -88.856 Base-Backbone interact. energy: -1.468 local terms energy: -144.655677 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -7.061 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: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -288.622781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.622781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.622781 (E_RNA) where: Base-Base interactions energy: -127.420 where: short stacking energy: -72.349 Base-Backbone interact. energy: -2.850 local terms energy: -158.352318 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -242.145539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.145539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.145539 (E_RNA) where: Base-Base interactions energy: -113.468 where: short stacking energy: -80.010 Base-Backbone interact. energy: -1.088 local terms energy: -127.589899 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -750.822879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.822879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.822879 (E_RNA) where: Base-Base interactions energy: -523.398 where: short stacking energy: -208.137 Base-Backbone interact. energy: -2.145 local terms energy: -225.279283 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -56.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -718.475542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.475542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.475542 (E_RNA) where: Base-Base interactions energy: -495.342 where: short stacking energy: -190.513 Base-Backbone interact. energy: -1.838 local terms energy: -221.295611 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -38.608 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: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -676.091412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.091412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.091412 (E_RNA) where: Base-Base interactions energy: -476.908 where: short stacking energy: -188.412 Base-Backbone interact. energy: -1.355 local terms energy: -197.828083 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -638.106053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.106053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.106053 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -187.048 Base-Backbone interact. energy: -0.455 local terms energy: -210.403825 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -547.190818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.190818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.190818 (E_RNA) where: Base-Base interactions energy: -359.837 where: short stacking energy: -137.535 Base-Backbone interact. energy: -1.496 local terms energy: -185.857994 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -588.477343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.477343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.477343 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -154.206 Base-Backbone interact. energy: -3.270 local terms energy: -186.024799 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -387.629041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.629041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.629041 (E_RNA) where: Base-Base interactions energy: -217.427 where: short stacking energy: -107.319 Base-Backbone interact. energy: 0.285 local terms energy: -170.486846 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -17.406 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: 70 Temperature: 1.250000 Total energy: -367.282943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.282943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.282943 (E_RNA) where: Base-Base interactions energy: -216.267 where: short stacking energy: -109.826 Base-Backbone interact. energy: -0.924 local terms energy: -150.091452 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -274.816452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.816452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.816452 (E_RNA) where: Base-Base interactions energy: -150.097 where: short stacking energy: -97.503 Base-Backbone interact. energy: -0.718 local terms energy: -124.001472 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: 1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -267.995774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.995774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.995774 (E_RNA) where: Base-Base interactions energy: -131.031 where: short stacking energy: -75.401 Base-Backbone interact. energy: 0.004 local terms energy: -136.968711 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -4.124 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: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -746.108392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.108392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.108392 (E_RNA) where: Base-Base interactions energy: -506.917 where: short stacking energy: -193.264 Base-Backbone interact. energy: -2.166 local terms energy: -237.024922 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -33.096 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: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -699.374154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.374154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.374154 (E_RNA) where: Base-Base interactions energy: -480.674 where: short stacking energy: -193.214 Base-Backbone interact. energy: -0.185 local terms energy: -218.515178 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -53.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -674.576329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.576329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.576329 (E_RNA) where: Base-Base interactions energy: -462.493 where: short stacking energy: -180.404 Base-Backbone interact. energy: -0.818 local terms energy: -211.265779 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -648.798014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.798014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.798014 (E_RNA) where: Base-Base interactions energy: -446.449 where: short stacking energy: -174.996 Base-Backbone interact. energy: -0.405 local terms energy: -201.944261 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -539.622786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.622786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.622786 (E_RNA) where: Base-Base interactions energy: -330.833 where: short stacking energy: -156.099 Base-Backbone interact. energy: 0.193 local terms energy: -208.982203 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -33.088 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: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -570.887789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.887789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.887789 (E_RNA) where: Base-Base interactions energy: -375.439 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.782 local terms energy: -194.666662 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -50.138 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -372.698166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.698166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.698166 (E_RNA) where: Base-Base interactions energy: -211.119 where: short stacking energy: -88.361 Base-Backbone interact. energy: 0.482 local terms energy: -162.060706 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -387.358483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.358483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.358483 (E_RNA) where: Base-Base interactions energy: -230.775 where: short stacking energy: -110.863 Base-Backbone interact. energy: 0.261 local terms energy: -156.844364 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -302.168074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.168074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.168074 (E_RNA) where: Base-Base interactions energy: -172.917 where: short stacking energy: -94.738 Base-Backbone interact. energy: -0.338 local terms energy: -128.913702 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: 6.397 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -280.910085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.910085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.910085 (E_RNA) where: Base-Base interactions energy: -115.928 where: short stacking energy: -67.642 Base-Backbone interact. energy: -1.844 local terms energy: -163.137830 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -11.608 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: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -745.042137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.042137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.042137 (E_RNA) where: Base-Base interactions energy: -504.362 where: short stacking energy: -210.257 Base-Backbone interact. energy: -1.236 local terms energy: -239.444383 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -60.650 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: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -673.516541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.516541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.516541 (E_RNA) where: Base-Base interactions energy: -450.552 where: short stacking energy: -191.242 Base-Backbone interact. energy: -0.572 local terms energy: -222.392697 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -56.997 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: 72 Temperature: 1.000000 Total energy: -698.278744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.278744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.278744 (E_RNA) where: Base-Base interactions energy: -475.395 where: short stacking energy: -213.169 Base-Backbone interact. energy: -1.032 local terms energy: -221.851593 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -55.183 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: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -653.823949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.823949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.823949 (E_RNA) where: Base-Base interactions energy: -451.330 where: short stacking energy: -174.632 Base-Backbone interact. energy: -0.682 local terms energy: -201.812102 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -26.514 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: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -557.772898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.772898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.772898 (E_RNA) where: Base-Base interactions energy: -363.519 where: short stacking energy: -160.344 Base-Backbone interact. energy: -1.091 local terms energy: -193.162821 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -558.104440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.104440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.104440 (E_RNA) where: Base-Base interactions energy: -355.881 where: short stacking energy: -158.402 Base-Backbone interact. energy: -1.216 local terms energy: -201.007659 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -27.481 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: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -370.599630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.599630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.599630 (E_RNA) where: Base-Base interactions energy: -196.341 where: short stacking energy: -97.939 Base-Backbone interact. energy: -0.128 local terms energy: -174.130287 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -363.353397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.353397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.353397 (E_RNA) where: Base-Base interactions energy: -214.394 where: short stacking energy: -96.420 Base-Backbone interact. energy: -0.595 local terms energy: -148.364979 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -289.619289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.619289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.619289 (E_RNA) where: Base-Base interactions energy: -142.854 where: short stacking energy: -78.274 Base-Backbone interact. energy: -0.355 local terms energy: -146.410348 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -12.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -275.766028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.766028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.766028 (E_RNA) where: Base-Base interactions energy: -136.047 where: short stacking energy: -55.463 Base-Backbone interact. energy: -0.900 local terms energy: -138.818354 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: 4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -769.316335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.316335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.316335 (E_RNA) where: Base-Base interactions energy: -521.434 where: short stacking energy: -207.698 Base-Backbone interact. energy: -4.533 local terms energy: -243.348761 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -60.447 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -709.397319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.397319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.397319 (E_RNA) where: Base-Base interactions energy: -490.077 where: short stacking energy: -188.654 Base-Backbone interact. energy: -0.450 local terms energy: -218.870805 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -46.661 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: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -637.813359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.813359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.813359 (E_RNA) where: Base-Base interactions energy: -436.476 where: short stacking energy: -174.452 Base-Backbone interact. energy: -0.458 local terms energy: -200.879229 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -41.465 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: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -656.731756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.731756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.731756 (E_RNA) where: Base-Base interactions energy: -444.097 where: short stacking energy: -162.718 Base-Backbone interact. energy: -1.586 local terms energy: -211.049272 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -574.340580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.340580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.340580 (E_RNA) where: Base-Base interactions energy: -387.816 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.646 local terms energy: -185.878929 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -32.246 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -580.188145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.188145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.188145 (E_RNA) where: Base-Base interactions energy: -378.134 where: short stacking energy: -166.131 Base-Backbone interact. energy: 0.997 local terms energy: -203.050716 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -374.863996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.863996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.863996 (E_RNA) where: Base-Base interactions energy: -231.218 where: short stacking energy: -113.773 Base-Backbone interact. energy: -0.762 local terms energy: -142.883255 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -340.369431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.369431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.369431 (E_RNA) where: Base-Base interactions energy: -181.522 where: short stacking energy: -97.571 Base-Backbone interact. energy: -1.252 local terms energy: -157.595607 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -295.259794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.259794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.259794 (E_RNA) where: Base-Base interactions energy: -155.409 where: short stacking energy: -93.531 Base-Backbone interact. energy: -0.440 local terms energy: -139.411512 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -269.755241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.755241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.755241 (E_RNA) where: Base-Base interactions energy: -127.975 where: short stacking energy: -71.152 Base-Backbone interact. energy: -1.212 local terms energy: -140.568657 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -5.335 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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -747.188203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.188203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.188203 (E_RNA) where: Base-Base interactions energy: -515.269 where: short stacking energy: -209.544 Base-Backbone interact. energy: -4.606 local terms energy: -227.313438 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -59.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -697.220903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.220903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.220903 (E_RNA) where: Base-Base interactions energy: -489.410 where: short stacking energy: -185.721 Base-Backbone interact. energy: -1.799 local terms energy: -206.012627 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -47.919 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: 74 Temperature: 1.000000 Total energy: -688.153999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.153999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.153999 (E_RNA) where: Base-Base interactions energy: -483.224 where: short stacking energy: -184.194 Base-Backbone interact. energy: 1.066 local terms energy: -205.996076 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.611 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: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -626.732903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.732903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.732903 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -172.979 Base-Backbone interact. energy: -0.463 local terms energy: -208.661664 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -596.061979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.061979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061979 (E_RNA) where: Base-Base interactions energy: -386.736 where: short stacking energy: -161.975 Base-Backbone interact. energy: -1.266 local terms energy: -208.060839 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -536.797204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.797204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.797204 (E_RNA) where: Base-Base interactions energy: -349.624 where: short stacking energy: -138.086 Base-Backbone interact. energy: -4.033 local terms energy: -183.139334 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -36.974 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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -388.626546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.626546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.626546 (E_RNA) where: Base-Base interactions energy: -228.714 where: short stacking energy: -103.163 Base-Backbone interact. energy: 2.957 local terms energy: -162.869380 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -335.167961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.167961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.167961 (E_RNA) where: Base-Base interactions energy: -183.088 where: short stacking energy: -91.056 Base-Backbone interact. energy: -1.841 local terms energy: -150.238989 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -298.856358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.856358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.856358 (E_RNA) where: Base-Base interactions energy: -155.210 where: short stacking energy: -90.438 Base-Backbone interact. energy: 0.140 local terms energy: -143.786690 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -299.495594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.495594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.495594 (E_RNA) where: Base-Base interactions energy: -165.484 where: short stacking energy: -80.222 Base-Backbone interact. energy: 3.194 local terms energy: -137.205757 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -28.931 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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -738.207184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.207184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.207184 (E_RNA) where: Base-Base interactions energy: -510.326 where: short stacking energy: -215.938 Base-Backbone interact. energy: 0.988 local terms energy: -228.869877 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -60.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -700.653834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.653834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.653834 (E_RNA) where: Base-Base interactions energy: -504.051 where: short stacking energy: -197.278 Base-Backbone interact. energy: -0.513 local terms energy: -196.089540 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -31.784 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: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -716.065856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.065856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.065856 (E_RNA) where: Base-Base interactions energy: -501.883 where: short stacking energy: -188.164 Base-Backbone interact. energy: -1.375 local terms energy: -212.808551 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -637.139013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.139013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.139013 (E_RNA) where: Base-Base interactions energy: -457.828 where: short stacking energy: -187.945 Base-Backbone interact. energy: 3.694 local terms energy: -183.004962 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -591.682727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.682727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.682727 (E_RNA) where: Base-Base interactions energy: -387.489 where: short stacking energy: -163.232 Base-Backbone interact. energy: 1.626 local terms energy: -205.819869 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -57.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -470.468634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.468634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.468634 (E_RNA) where: Base-Base interactions energy: -301.350 where: short stacking energy: -132.337 Base-Backbone interact. energy: -1.498 local terms energy: -167.620563 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -30.911 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: 75 Temperature: 1.200000 Total energy: -430.626908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.626908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.626908 (E_RNA) where: Base-Base interactions energy: -257.127 where: short stacking energy: -127.932 Base-Backbone interact. energy: -0.931 local terms energy: -172.568676 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -370.910723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.910723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.910723 (E_RNA) where: Base-Base interactions energy: -206.848 where: short stacking energy: -95.595 Base-Backbone interact. energy: -0.109 local terms energy: -163.953706 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -17.767 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: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -327.543727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.543727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.543727 (E_RNA) where: Base-Base interactions energy: -170.051 where: short stacking energy: -81.877 Base-Backbone interact. energy: 5.964 local terms energy: -163.456742 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -287.111487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.111487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.111487 (E_RNA) where: Base-Base interactions energy: -163.933 where: short stacking energy: -75.870 Base-Backbone interact. energy: 0.699 local terms energy: -123.877408 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: 2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -752.721738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.721738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.721738 (E_RNA) where: Base-Base interactions energy: -511.957 where: short stacking energy: -202.513 Base-Backbone interact. energy: -1.013 local terms energy: -239.751133 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -61.218 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: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -689.237383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.237383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.237383 (E_RNA) where: Base-Base interactions energy: -461.440 where: short stacking energy: -179.375 Base-Backbone interact. energy: -1.390 local terms energy: -226.406829 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -653.211040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.211040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.211040 (E_RNA) where: Base-Base interactions energy: -446.783 where: short stacking energy: -191.107 Base-Backbone interact. energy: 0.357 local terms energy: -206.784314 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -686.002871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.002871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.002871 (E_RNA) where: Base-Base interactions energy: -460.336 where: short stacking energy: -199.018 Base-Backbone interact. energy: 1.439 local terms energy: -227.105829 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -592.698839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.698839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.698839 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -182.274 Base-Backbone interact. energy: -0.405 local terms energy: -207.131725 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -40.886 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: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -488.744017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.744017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.744017 (E_RNA) where: Base-Base interactions energy: -317.631 where: short stacking energy: -129.084 Base-Backbone interact. energy: -3.177 local terms energy: -167.936300 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -428.674340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.674340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.674340 (E_RNA) where: Base-Base interactions energy: -265.332 where: short stacking energy: -126.030 Base-Backbone interact. energy: -0.323 local terms energy: -163.018769 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -327.024949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.024949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.024949 (E_RNA) where: Base-Base interactions energy: -158.970 where: short stacking energy: -102.627 Base-Backbone interact. energy: -0.263 local terms energy: -167.792171 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -332.066046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.066046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.066046 (E_RNA) where: Base-Base interactions energy: -178.442 where: short stacking energy: -91.382 Base-Backbone interact. energy: -0.041 local terms energy: -153.582966 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -289.509094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.509094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.509094 (E_RNA) where: Base-Base interactions energy: -157.304 where: short stacking energy: -83.067 Base-Backbone interact. energy: -0.774 local terms energy: -131.430883 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -743.100486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.100486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.100486 (E_RNA) where: Base-Base interactions energy: -506.227 where: short stacking energy: -192.901 Base-Backbone interact. energy: -1.575 local terms energy: -235.298248 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -56.320 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: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -697.598979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.598979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.598979 (E_RNA) where: Base-Base interactions energy: -470.208 where: short stacking energy: -199.051 Base-Backbone interact. energy: -1.543 local terms energy: -225.848230 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -55.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -669.479077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.479077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.479077 (E_RNA) where: Base-Base interactions energy: -467.666 where: short stacking energy: -186.217 Base-Backbone interact. energy: -1.700 local terms energy: -200.112481 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -42.939 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: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -677.349447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.349447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.349447 (E_RNA) where: Base-Base interactions energy: -450.948 where: short stacking energy: -182.883 Base-Backbone interact. energy: -1.054 local terms energy: -225.347726 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -604.373434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.373434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.373434 (E_RNA) where: Base-Base interactions energy: -389.147 where: short stacking energy: -170.388 Base-Backbone interact. energy: -1.055 local terms energy: -214.171077 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -50.039 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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -471.755921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.755921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.755921 (E_RNA) where: Base-Base interactions energy: -297.085 where: short stacking energy: -139.887 Base-Backbone interact. energy: -0.560 local terms energy: -174.111075 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -409.700969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.700969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.700969 (E_RNA) where: Base-Base interactions energy: -256.363 where: short stacking energy: -123.486 Base-Backbone interact. energy: -0.459 local terms energy: -152.879536 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -3.235 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -356.005333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.005333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.005333 (E_RNA) where: Base-Base interactions energy: -218.819 where: short stacking energy: -116.002 Base-Backbone interact. energy: -1.172 local terms energy: -136.014434 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -286.587870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.587870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.587870 (E_RNA) where: Base-Base interactions energy: -145.880 where: short stacking energy: -88.114 Base-Backbone interact. energy: -2.411 local terms energy: -138.297616 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -293.580179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.580179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.580179 (E_RNA) where: Base-Base interactions energy: -147.370 where: short stacking energy: -77.116 Base-Backbone interact. energy: -0.184 local terms energy: -146.026071 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -732.638911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.638911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.638911 (E_RNA) where: Base-Base interactions energy: -513.447 where: short stacking energy: -209.367 Base-Backbone interact. energy: -1.680 local terms energy: -217.511830 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -55.238 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: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -680.713289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.713289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.713289 (E_RNA) where: Base-Base interactions energy: -471.878 where: short stacking energy: -191.966 Base-Backbone interact. energy: -0.225 local terms energy: -208.610048 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -46.221 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: 78 Temperature: 1.000000 Total energy: -708.102601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.102601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.102601 (E_RNA) where: Base-Base interactions energy: -495.560 where: short stacking energy: -203.286 Base-Backbone interact. energy: -0.864 local terms energy: -211.678623 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -57.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -642.593111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.593111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.593111 (E_RNA) where: Base-Base interactions energy: -443.422 where: short stacking energy: -171.051 Base-Backbone interact. energy: -1.149 local terms energy: -198.022144 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -563.875702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.875702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875702 (E_RNA) where: Base-Base interactions energy: -375.045 where: short stacking energy: -174.733 Base-Backbone interact. energy: 0.492 local terms energy: -189.323462 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -494.328921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.328921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.328921 (E_RNA) where: Base-Base interactions energy: -306.901 where: short stacking energy: -139.183 Base-Backbone interact. energy: -1.115 local terms energy: -186.312774 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -348.449964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.449964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.449964 (E_RNA) where: Base-Base interactions energy: -195.525 where: short stacking energy: -99.037 Base-Backbone interact. energy: -1.801 local terms energy: -151.123696 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -17.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -381.810268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.810268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.810268 (E_RNA) where: Base-Base interactions energy: -235.098 where: short stacking energy: -97.712 Base-Backbone interact. energy: -1.013 local terms energy: -145.699282 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -306.562401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.562401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.562401 (E_RNA) where: Base-Base interactions energy: -158.584 where: short stacking energy: -84.599 Base-Backbone interact. energy: -0.863 local terms energy: -147.115612 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -264.578224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.578224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.578224 (E_RNA) where: Base-Base interactions energy: -125.635 where: short stacking energy: -78.555 Base-Backbone interact. energy: -1.695 local terms energy: -137.248277 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -727.686817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.686817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.686817 (E_RNA) where: Base-Base interactions energy: -507.649 where: short stacking energy: -189.736 Base-Backbone interact. energy: -1.022 local terms energy: -219.014975 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -54.967 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: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -734.723396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.723396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.723396 (E_RNA) where: Base-Base interactions energy: -512.593 where: short stacking energy: -196.519 Base-Backbone interact. energy: -1.986 local terms energy: -220.144849 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -59.319 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: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -683.833174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.833174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.833174 (E_RNA) where: Base-Base interactions energy: -445.633 where: short stacking energy: -186.298 Base-Backbone interact. energy: -1.884 local terms energy: -236.316397 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -54.787 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: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -628.375025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.375025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.375025 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.220 local terms energy: -206.844128 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -36.313 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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -570.792976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.792976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.792976 (E_RNA) where: Base-Base interactions energy: -365.581 where: short stacking energy: -180.065 Base-Backbone interact. energy: -1.006 local terms energy: -204.205796 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -501.349736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.349736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.349736 (E_RNA) where: Base-Base interactions energy: -322.383 where: short stacking energy: -124.130 Base-Backbone interact. energy: -1.864 local terms energy: -177.102814 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -395.473748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.473748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.473748 (E_RNA) where: Base-Base interactions energy: -228.217 where: short stacking energy: -121.923 Base-Backbone interact. energy: -3.316 local terms energy: -163.941223 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -422.651321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.651321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.651321 (E_RNA) where: Base-Base interactions energy: -260.327 where: short stacking energy: -117.878 Base-Backbone interact. energy: -0.306 local terms energy: -162.018921 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -322.709261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.709261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.709261 (E_RNA) where: Base-Base interactions energy: -189.661 where: short stacking energy: -99.513 Base-Backbone interact. energy: -0.726 local terms energy: -132.322138 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -218.863693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.863693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.863693 (E_RNA) where: Base-Base interactions energy: -90.697 where: short stacking energy: -54.979 Base-Backbone interact. energy: -0.223 local terms energy: -127.943390 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: 5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -740.534720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.534720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.534720 (E_RNA) where: Base-Base interactions energy: -513.935 where: short stacking energy: -199.343 Base-Backbone interact. energy: -2.200 local terms energy: -224.399727 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -714.153698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.153698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.153698 (E_RNA) where: Base-Base interactions energy: -485.548 where: short stacking energy: -193.916 Base-Backbone interact. energy: -0.635 local terms energy: -227.970945 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -692.994184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.994184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.994184 (E_RNA) where: Base-Base interactions energy: -487.319 where: short stacking energy: -187.858 Base-Backbone interact. energy: -0.453 local terms energy: -205.222818 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -617.563569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.563569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.563569 (E_RNA) where: Base-Base interactions energy: -411.714 where: short stacking energy: -173.437 Base-Backbone interact. energy: -1.483 local terms energy: -204.365981 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -557.219334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.219334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.219334 (E_RNA) where: Base-Base interactions energy: -345.925 where: short stacking energy: -157.491 Base-Backbone interact. energy: 1.767 local terms energy: -213.060694 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -547.407875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.407875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.407875 (E_RNA) where: Base-Base interactions energy: -368.689 where: short stacking energy: -144.281 Base-Backbone interact. energy: -2.304 local terms energy: -176.414153 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -32.826 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: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -499.285460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.285460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.285460 (E_RNA) where: Base-Base interactions energy: -335.731 where: short stacking energy: -130.118 Base-Backbone interact. energy: -0.528 local terms energy: -163.025940 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -24.833 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: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -350.715388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.715388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.715388 (E_RNA) where: Base-Base interactions energy: -202.793 where: short stacking energy: -92.690 Base-Backbone interact. energy: 1.159 local terms energy: -149.081140 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -325.433094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.433094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.433094 (E_RNA) where: Base-Base interactions energy: -182.489 where: short stacking energy: -75.702 Base-Backbone interact. energy: -1.664 local terms energy: -141.280593 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -275.614477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.614477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.614477 (E_RNA) where: Base-Base interactions energy: -156.085 where: short stacking energy: -69.225 Base-Backbone interact. energy: -1.889 local terms energy: -117.640505 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: 2.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -735.675452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.675452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.675452 (E_RNA) where: Base-Base interactions energy: -514.916 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.907 local terms energy: -219.852083 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -706.505917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.505917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.505917 (E_RNA) where: Base-Base interactions energy: -497.066 where: short stacking energy: -192.532 Base-Backbone interact. energy: -1.838 local terms energy: -207.601182 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -57.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -670.404595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.404595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.404595 (E_RNA) where: Base-Base interactions energy: -459.385 where: short stacking energy: -180.145 Base-Backbone interact. energy: -1.483 local terms energy: -209.536282 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -46.670 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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -673.108167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.108167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.108167 (E_RNA) where: Base-Base interactions energy: -480.509 where: short stacking energy: -190.965 Base-Backbone interact. energy: -1.321 local terms energy: -191.278542 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -551.724157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.724157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.724157 (E_RNA) where: Base-Base interactions energy: -382.824 where: short stacking energy: -157.606 Base-Backbone interact. energy: 1.494 local terms energy: -170.394432 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -39.096 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: 81 Temperature: 1.150000 Total energy: -460.654229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.654229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.654229 (E_RNA) where: Base-Base interactions energy: -304.739 where: short stacking energy: -122.453 Base-Backbone interact. energy: -2.494 local terms energy: -153.421522 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -22.771 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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -456.099915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.099915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.099915 (E_RNA) where: Base-Base interactions energy: -281.658 where: short stacking energy: -119.460 Base-Backbone interact. energy: 0.237 local terms energy: -174.679299 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -380.352270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.352270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.352270 (E_RNA) where: Base-Base interactions energy: -234.793 where: short stacking energy: -99.590 Base-Backbone interact. energy: -2.355 local terms energy: -143.203914 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -277.697115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.697115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.697115 (E_RNA) where: Base-Base interactions energy: -137.020 where: short stacking energy: -71.565 Base-Backbone interact. energy: -1.631 local terms energy: -139.045730 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: 1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -285.351991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.351991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.351991 (E_RNA) where: Base-Base interactions energy: -143.485 where: short stacking energy: -83.787 Base-Backbone interact. energy: 0.256 local terms energy: -142.122122 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -747.210082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.210082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.210082 (E_RNA) where: Base-Base interactions energy: -504.940 where: short stacking energy: -200.184 Base-Backbone interact. energy: 0.933 local terms energy: -243.202658 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -58.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -743.931729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.931729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.931729 (E_RNA) where: Base-Base interactions energy: -532.844 where: short stacking energy: -201.418 Base-Backbone interact. energy: -1.136 local terms energy: -209.951184 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -62.692 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: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -686.497904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.497904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.497904 (E_RNA) where: Base-Base interactions energy: -483.461 where: short stacking energy: -172.516 Base-Backbone interact. energy: 0.568 local terms energy: -203.605252 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -642.160077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.160077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.160077 (E_RNA) where: Base-Base interactions energy: -461.254 where: short stacking energy: -157.554 Base-Backbone interact. energy: 5.145 local terms energy: -186.051399 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -548.600133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.600133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.600133 (E_RNA) where: Base-Base interactions energy: -364.676 where: short stacking energy: -162.757 Base-Backbone interact. energy: 0.368 local terms energy: -184.292199 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -458.143658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.143658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.143658 (E_RNA) where: Base-Base interactions energy: -311.815 where: short stacking energy: -131.115 Base-Backbone interact. energy: -1.900 local terms energy: -144.428950 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -25.576 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: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -471.744603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.744603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.744603 (E_RNA) where: Base-Base interactions energy: -309.519 where: short stacking energy: -145.333 Base-Backbone interact. energy: 1.002 local terms energy: -163.227905 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -33.467 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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -404.557789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.557789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.557789 (E_RNA) where: Base-Base interactions energy: -248.681 where: short stacking energy: -126.417 Base-Backbone interact. energy: -0.864 local terms energy: -155.013466 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -25.151 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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -276.543358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.543358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.543358 (E_RNA) where: Base-Base interactions energy: -128.829 where: short stacking energy: -73.352 Base-Backbone interact. energy: -0.553 local terms energy: -147.161443 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -283.581598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.581598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.581598 (E_RNA) where: Base-Base interactions energy: -135.914 where: short stacking energy: -71.958 Base-Backbone interact. energy: -1.942 local terms energy: -145.725303 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -12.200 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -738.758113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.758113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.758113 (E_RNA) where: Base-Base interactions energy: -516.578 where: short stacking energy: -205.514 Base-Backbone interact. energy: -0.908 local terms energy: -221.272028 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -731.748473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.748473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.748473 (E_RNA) where: Base-Base interactions energy: -505.240 where: short stacking energy: -193.512 Base-Backbone interact. energy: 0.172 local terms energy: -226.680368 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -60.108 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: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -669.270624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.270624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.270624 (E_RNA) where: Base-Base interactions energy: -456.802 where: short stacking energy: -185.709 Base-Backbone interact. energy: -0.663 local terms energy: -211.806246 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -661.725412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.725412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.725412 (E_RNA) where: Base-Base interactions energy: -464.018 where: short stacking energy: -162.507 Base-Backbone interact. energy: 2.058 local terms energy: -199.765737 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -576.383302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.383302 (E_RNA) where: Base-Base interactions energy: -372.575 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.992 local terms energy: -202.816287 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -527.642304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.642304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.642304 (E_RNA) where: Base-Base interactions energy: -331.474 where: short stacking energy: -143.802 Base-Backbone interact. energy: -1.072 local terms energy: -195.095757 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -39.105 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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -456.551928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.551928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.551928 (E_RNA) where: Base-Base interactions energy: -285.773 where: short stacking energy: -136.397 Base-Backbone interact. energy: -1.204 local terms energy: -169.574719 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -388.661145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.661145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.661145 (E_RNA) where: Base-Base interactions energy: -230.934 where: short stacking energy: -109.826 Base-Backbone interact. energy: -1.322 local terms energy: -156.405075 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -308.893216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.893216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.893216 (E_RNA) where: Base-Base interactions energy: -157.782 where: short stacking energy: -77.884 Base-Backbone interact. energy: -0.980 local terms energy: -150.131744 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -273.456581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.456581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.456581 (E_RNA) where: Base-Base interactions energy: -162.265 where: short stacking energy: -88.463 Base-Backbone interact. energy: -1.325 local terms energy: -109.866774 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -4.815 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: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -739.772291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.772291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.772291 (E_RNA) where: Base-Base interactions energy: -518.411 where: short stacking energy: -192.708 Base-Backbone interact. energy: -0.294 local terms energy: -221.066803 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -727.896054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.896054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.896054 (E_RNA) where: Base-Base interactions energy: -501.051 where: short stacking energy: -189.593 Base-Backbone interact. energy: -0.812 local terms energy: -226.032793 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -54.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -666.371915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.371915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.371915 (E_RNA) where: Base-Base interactions energy: -451.411 where: short stacking energy: -190.049 Base-Backbone interact. energy: -0.759 local terms energy: -214.202331 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -687.021103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.021103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.021103 (E_RNA) where: Base-Base interactions energy: -488.872 where: short stacking energy: -166.173 Base-Backbone interact. energy: 1.768 local terms energy: -199.917530 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -26.575 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: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -554.512577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.512577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.512577 (E_RNA) where: Base-Base interactions energy: -371.193 where: short stacking energy: -161.876 Base-Backbone interact. energy: -1.173 local terms energy: -182.147185 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -22.655 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: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -552.168763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.168763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168763 (E_RNA) where: Base-Base interactions energy: -368.011 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.914 local terms energy: -183.243549 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -31.039 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: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -423.512775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.512775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.512775 (E_RNA) where: Base-Base interactions energy: -282.037 where: short stacking energy: -120.193 Base-Backbone interact. energy: 5.462 local terms energy: -146.937743 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -10.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -374.711539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.711539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.711539 (E_RNA) where: Base-Base interactions energy: -210.344 where: short stacking energy: -98.355 Base-Backbone interact. energy: -1.690 local terms energy: -162.678265 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -18.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -293.689720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.689720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.689720 (E_RNA) where: Base-Base interactions energy: -173.312 where: short stacking energy: -90.799 Base-Backbone interact. energy: -0.531 local terms energy: -119.846014 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -8.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -268.169376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.169376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.169376 (E_RNA) where: Base-Base interactions energy: -114.267 where: short stacking energy: -60.204 Base-Backbone interact. energy: -0.731 local terms energy: -153.171155 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -758.448078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.448078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.448078 (E_RNA) where: Base-Base interactions energy: -532.688 where: short stacking energy: -206.023 Base-Backbone interact. energy: -1.013 local terms energy: -224.746894 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -53.388 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -711.050328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.050328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.050328 (E_RNA) where: Base-Base interactions energy: -490.544 where: short stacking energy: -189.997 Base-Backbone interact. energy: -0.602 local terms energy: -219.904941 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -664.830902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.830902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.830902 (E_RNA) where: Base-Base interactions energy: -447.539 where: short stacking energy: -184.878 Base-Backbone interact. energy: -2.405 local terms energy: -214.886682 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -685.772889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.772889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.772889 (E_RNA) where: Base-Base interactions energy: -475.425 where: short stacking energy: -177.963 Base-Backbone interact. energy: -1.066 local terms energy: -209.281719 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -52.380 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: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -587.922455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.922455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.922455 (E_RNA) where: Base-Base interactions energy: -383.645 where: short stacking energy: -166.748 Base-Backbone interact. energy: -1.124 local terms energy: -203.153045 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -25.557 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: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -541.693675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.693675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.693675 (E_RNA) where: Base-Base interactions energy: -345.800 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.485 local terms energy: -195.408709 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -436.817461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.817461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.817461 (E_RNA) where: Base-Base interactions energy: -297.080 where: short stacking energy: -131.455 Base-Backbone interact. energy: -0.670 local terms energy: -139.067543 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -27.082 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: 85 Temperature: 1.250000 Total energy: -322.170975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.170975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.170975 (E_RNA) where: Base-Base interactions energy: -178.931 where: short stacking energy: -94.315 Base-Backbone interact. energy: 0.221 local terms energy: -143.460388 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -11.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -380.413189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.413189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.413189 (E_RNA) where: Base-Base interactions energy: -233.640 where: short stacking energy: -107.577 Base-Backbone interact. energy: -0.663 local terms energy: -146.110528 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -16.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -263.195263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.195263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.195263 (E_RNA) where: Base-Base interactions energy: -133.180 where: short stacking energy: -71.019 Base-Backbone interact. energy: -1.908 local terms energy: -128.107603 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: 0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -762.369380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.369380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.369380 (E_RNA) where: Base-Base interactions energy: -536.859 where: short stacking energy: -198.086 Base-Backbone interact. energy: -1.139 local terms energy: -224.370901 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -718.852864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.852864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.852864 (E_RNA) where: Base-Base interactions energy: -488.568 where: short stacking energy: -200.665 Base-Backbone interact. energy: -0.530 local terms energy: -229.755277 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -58.908 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -675.554043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.554043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.554043 (E_RNA) where: Base-Base interactions energy: -459.262 where: short stacking energy: -186.798 Base-Backbone interact. energy: -1.321 local terms energy: -214.970921 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -630.695824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.695824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.695824 (E_RNA) where: Base-Base interactions energy: -433.613 where: short stacking energy: -172.006 Base-Backbone interact. energy: -1.390 local terms energy: -195.693532 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -596.848049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.848049 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -163.317 Base-Backbone interact. energy: 0.899 local terms energy: -210.590765 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -46.410 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -536.516398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.516398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.516398 (E_RNA) where: Base-Base interactions energy: -340.813 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.586 local terms energy: -195.117779 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -454.757257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.757257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.757257 (E_RNA) where: Base-Base interactions energy: -274.867 where: short stacking energy: -127.234 Base-Backbone interact. energy: -1.782 local terms energy: -178.107903 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -296.512953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.512953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.512953 (E_RNA) where: Base-Base interactions energy: -157.129 where: short stacking energy: -83.117 Base-Backbone interact. energy: 0.010 local terms energy: -139.393586 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -389.848530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.848530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.848530 (E_RNA) where: Base-Base interactions energy: -246.410 where: short stacking energy: -125.701 Base-Backbone interact. energy: 0.017 local terms energy: -143.455298 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: -29.292 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: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -287.389119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.389119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.389119 (E_RNA) where: Base-Base interactions energy: -148.732 where: short stacking energy: -82.901 Base-Backbone interact. energy: -0.912 local terms energy: -137.744164 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -755.966883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.966883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.966883 (E_RNA) where: Base-Base interactions energy: -515.962 where: short stacking energy: -199.121 Base-Backbone interact. energy: -1.790 local terms energy: -238.215574 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -712.551144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.551144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.551144 (E_RNA) where: Base-Base interactions energy: -481.347 where: short stacking energy: -189.974 Base-Backbone interact. energy: -1.686 local terms energy: -229.518158 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -55.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -625.147049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.147049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.147049 (E_RNA) where: Base-Base interactions energy: -432.133 where: short stacking energy: -161.080 Base-Backbone interact. energy: 1.744 local terms energy: -194.758473 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -44.590 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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -585.620575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.620575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.620575 (E_RNA) where: Base-Base interactions energy: -386.761 where: short stacking energy: -162.031 Base-Backbone interact. energy: -1.571 local terms energy: -197.288751 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -45.564 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -596.867376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.867376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.867376 (E_RNA) where: Base-Base interactions energy: -397.621 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.142 local terms energy: -199.104340 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -544.539338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.539338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.539338 (E_RNA) where: Base-Base interactions energy: -335.631 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.710 local terms energy: -208.197539 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -38.369 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: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -411.918533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.918533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.918533 (E_RNA) where: Base-Base interactions energy: -239.707 where: short stacking energy: -117.944 Base-Backbone interact. energy: 1.299 local terms energy: -173.510452 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -18.507 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -373.058560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.058560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.058560 (E_RNA) where: Base-Base interactions energy: -212.900 where: short stacking energy: -96.390 Base-Backbone interact. energy: -0.654 local terms energy: -159.504438 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -269.808399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.808399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.808399 (E_RNA) where: Base-Base interactions energy: -122.537 where: short stacking energy: -72.208 Base-Backbone interact. energy: -2.255 local terms energy: -145.016063 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -299.482278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.482278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.482278 (E_RNA) where: Base-Base interactions energy: -152.033 where: short stacking energy: -70.321 Base-Backbone interact. energy: -0.890 local terms energy: -146.559220 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -9.831 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: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -762.921722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.921722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.921722 (E_RNA) where: Base-Base interactions energy: -527.220 where: short stacking energy: -209.902 Base-Backbone interact. energy: -1.236 local terms energy: -234.465586 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -58.915 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: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -709.033983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.033983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.033983 (E_RNA) where: Base-Base interactions energy: -492.183 where: short stacking energy: -192.360 Base-Backbone interact. energy: -0.585 local terms energy: -216.266460 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -644.783892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.783892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.783892 (E_RNA) where: Base-Base interactions energy: -449.025 where: short stacking energy: -185.030 Base-Backbone interact. energy: 0.653 local terms energy: -196.411478 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -620.482086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.482086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.482086 (E_RNA) where: Base-Base interactions energy: -406.032 where: short stacking energy: -175.442 Base-Backbone interact. energy: -1.458 local terms energy: -212.991377 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -603.023239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.023239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.023239 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.644 local terms energy: -178.098591 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -538.061167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.061167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.061167 (E_RNA) where: Base-Base interactions energy: -373.969 where: short stacking energy: -158.970 Base-Backbone interact. energy: -1.170 local terms energy: -162.922259 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -35.570 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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -420.628272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.628272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.628272 (E_RNA) where: Base-Base interactions energy: -262.021 where: short stacking energy: -112.568 Base-Backbone interact. energy: -0.945 local terms energy: -157.662206 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -17.301 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: 88 Temperature: 1.250000 Total energy: -396.555306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.555306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.555306 (E_RNA) where: Base-Base interactions energy: -273.115 where: short stacking energy: -92.875 Base-Backbone interact. energy: -1.222 local terms energy: -122.218167 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -3.317 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: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -325.024518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.024518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.024518 (E_RNA) where: Base-Base interactions energy: -175.702 where: short stacking energy: -78.152 Base-Backbone interact. energy: 2.279 local terms energy: -151.600658 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -269.036598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.036598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.036598 (E_RNA) where: Base-Base interactions energy: -154.996 where: short stacking energy: -78.324 Base-Backbone interact. energy: -0.366 local terms energy: -113.674671 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -749.695824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.695824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.695824 (E_RNA) where: Base-Base interactions energy: -525.515 where: short stacking energy: -181.622 Base-Backbone interact. energy: 1.055 local terms energy: -225.236559 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -52.717 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -719.063087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.063087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.063087 (E_RNA) where: Base-Base interactions energy: -509.532 where: short stacking energy: -196.115 Base-Backbone interact. energy: 0.418 local terms energy: -209.948426 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -679.036475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.036475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.036475 (E_RNA) where: Base-Base interactions energy: -463.956 where: short stacking energy: -175.977 Base-Backbone interact. energy: -0.460 local terms energy: -214.620341 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -630.050553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.050553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.050553 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -173.408 Base-Backbone interact. energy: -1.311 local terms energy: -190.880031 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -617.086154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.086154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.086154 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -173.325 Base-Backbone interact. energy: -0.545 local terms energy: -210.010567 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -44.445 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: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -542.039741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.039741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.039741 (E_RNA) where: Base-Base interactions energy: -338.830 where: short stacking energy: -164.407 Base-Backbone interact. energy: 0.260 local terms energy: -203.469057 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -18.685 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -449.210476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.210476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.210476 (E_RNA) where: Base-Base interactions energy: -278.715 where: short stacking energy: -113.864 Base-Backbone interact. energy: -0.627 local terms energy: -169.868443 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -379.070402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.070402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.070402 (E_RNA) where: Base-Base interactions energy: -224.475 where: short stacking energy: -89.593 Base-Backbone interact. energy: -1.394 local terms energy: -153.200914 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -8.744 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: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -327.755309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.755309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.755309 (E_RNA) where: Base-Base interactions energy: -193.335 where: short stacking energy: -98.925 Base-Backbone interact. energy: 0.729 local terms energy: -135.148833 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -269.658698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.658698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.658698 (E_RNA) where: Base-Base interactions energy: -126.510 where: short stacking energy: -67.132 Base-Backbone interact. energy: -1.144 local terms energy: -142.004566 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -763.334814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.334814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.334814 (E_RNA) where: Base-Base interactions energy: -545.618 where: short stacking energy: -191.957 Base-Backbone interact. energy: -1.068 local terms energy: -216.648855 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -699.863376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.863376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.863376 (E_RNA) where: Base-Base interactions energy: -481.522 where: short stacking energy: -178.334 Base-Backbone interact. energy: -1.361 local terms energy: -216.980021 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.082 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: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -691.861146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.861146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.861146 (E_RNA) where: Base-Base interactions energy: -466.660 where: short stacking energy: -188.370 Base-Backbone interact. energy: -0.298 local terms energy: -224.904009 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -48.731 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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -633.350869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.350869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.350869 (E_RNA) where: Base-Base interactions energy: -423.764 where: short stacking energy: -186.351 Base-Backbone interact. energy: 1.866 local terms energy: -211.452850 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -45.150 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: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -590.672740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.672740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.672740 (E_RNA) where: Base-Base interactions energy: -410.728 where: short stacking energy: -176.250 Base-Backbone interact. energy: -1.181 local terms energy: -178.763731 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -550.815743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.815743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.815743 (E_RNA) where: Base-Base interactions energy: -355.393 where: short stacking energy: -168.567 Base-Backbone interact. energy: 1.884 local terms energy: -197.306854 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -467.210953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.210953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.210953 (E_RNA) where: Base-Base interactions energy: -296.614 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.810 local terms energy: -169.787420 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -326.387176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.387176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.387176 (E_RNA) where: Base-Base interactions energy: -176.786 where: short stacking energy: -95.977 Base-Backbone interact. energy: -2.138 local terms energy: -147.462580 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -344.585874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.585874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.585874 (E_RNA) where: Base-Base interactions energy: -209.651 where: short stacking energy: -98.214 Base-Backbone interact. energy: -1.190 local terms energy: -133.745248 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -5.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -274.643038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.643038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.643038 (E_RNA) where: Base-Base interactions energy: -131.390 where: short stacking energy: -69.041 Base-Backbone interact. energy: -1.298 local terms energy: -141.954301 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -760.086788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.086788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.086788 (E_RNA) where: Base-Base interactions energy: -542.798 where: short stacking energy: -204.987 Base-Backbone interact. energy: -1.747 local terms energy: -215.541193 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -24.377 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: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -690.001086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.001086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.001086 (E_RNA) where: Base-Base interactions energy: -472.743 where: short stacking energy: -186.991 Base-Backbone interact. energy: -0.356 local terms energy: -216.902091 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -52.558 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: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -703.347444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.347444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.347444 (E_RNA) where: Base-Base interactions energy: -494.883 where: short stacking energy: -201.443 Base-Backbone interact. energy: -0.184 local terms energy: -208.280175 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -638.525642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.525642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.525642 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -173.549 Base-Backbone interact. energy: 0.304 local terms energy: -211.577795 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -589.449056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.449056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449056 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -165.861 Base-Backbone interact. energy: -2.243 local terms energy: -176.395071 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -556.960006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.960006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.960006 (E_RNA) where: Base-Base interactions energy: -356.671 where: short stacking energy: -157.164 Base-Backbone interact. energy: 0.600 local terms energy: -200.889043 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -511.811245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.811245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.811245 (E_RNA) where: Base-Base interactions energy: -339.433 where: short stacking energy: -141.070 Base-Backbone interact. energy: -0.368 local terms energy: -172.010082 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -358.927937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.927937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.927937 (E_RNA) where: Base-Base interactions energy: -205.771 where: short stacking energy: -104.614 Base-Backbone interact. energy: 0.069 local terms energy: -153.225856 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -13.927 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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -313.389600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.389600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.389600 (E_RNA) where: Base-Base interactions energy: -155.439 where: short stacking energy: -85.078 Base-Backbone interact. energy: 1.411 local terms energy: -159.361761 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -266.327852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.327852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.327852 (E_RNA) where: Base-Base interactions energy: -135.532 where: short stacking energy: -77.844 Base-Backbone interact. energy: -1.636 local terms energy: -129.159699 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: 1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -775.809065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.809065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.809065 (E_RNA) where: Base-Base interactions energy: -545.201 where: short stacking energy: -198.724 Base-Backbone interact. energy: -1.878 local terms energy: -228.730092 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -34.379 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: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -684.504857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.504857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.504857 (E_RNA) where: Base-Base interactions energy: -458.228 where: short stacking energy: -191.776 Base-Backbone interact. energy: 0.170 local terms energy: -226.446766 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -55.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -690.307861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.307861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.307861 (E_RNA) where: Base-Base interactions energy: -476.060 where: short stacking energy: -191.663 Base-Backbone interact. energy: 1.532 local terms energy: -215.779434 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -51.456 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -661.639669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.639669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.639669 (E_RNA) where: Base-Base interactions energy: -446.758 where: short stacking energy: -186.684 Base-Backbone interact. energy: 0.186 local terms energy: -215.067725 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -594.897376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.897376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.897376 (E_RNA) where: Base-Base interactions energy: -392.739 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.573 local terms energy: -201.586062 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -42.945 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: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -547.365690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.365690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.365690 (E_RNA) where: Base-Base interactions energy: -366.491 where: short stacking energy: -168.503 Base-Backbone interact. energy: 0.038 local terms energy: -180.912852 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -42.554 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: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -482.108871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.108871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.108871 (E_RNA) where: Base-Base interactions energy: -303.769 where: short stacking energy: -126.161 Base-Backbone interact. energy: -1.356 local terms energy: -176.984129 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -26.370 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: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -328.347156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.347156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.347156 (E_RNA) where: Base-Base interactions energy: -173.417 where: short stacking energy: -80.453 Base-Backbone interact. energy: -1.241 local terms energy: -153.689054 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: 0.176 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: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -293.052753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.052753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.052753 (E_RNA) where: Base-Base interactions energy: -155.830 where: short stacking energy: -83.190 Base-Backbone interact. energy: -0.602 local terms energy: -136.621052 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -9.930 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: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -272.228878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.228878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.228878 (E_RNA) where: Base-Base interactions energy: -144.020 where: short stacking energy: -72.835 Base-Backbone interact. energy: -2.127 local terms energy: -126.082026 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -783.843615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.843615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.843615 (E_RNA) where: Base-Base interactions energy: -559.147 where: short stacking energy: -198.210 Base-Backbone interact. energy: -1.452 local terms energy: -223.245272 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -60.107 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: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -718.685666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.685666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.685666 (E_RNA) where: Base-Base interactions energy: -513.108 where: short stacking energy: -200.216 Base-Backbone interact. energy: -0.748 local terms energy: -204.829553 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -54.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -690.488221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.488221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.488221 (E_RNA) where: Base-Base interactions energy: -474.596 where: short stacking energy: -194.232 Base-Backbone interact. energy: -0.294 local terms energy: -215.597668 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -54.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -655.059041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.059041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.059041 (E_RNA) where: Base-Base interactions energy: -443.721 where: short stacking energy: -175.097 Base-Backbone interact. energy: 0.588 local terms energy: -211.926001 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -43.242 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: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -581.702579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.702579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.702579 (E_RNA) where: Base-Base interactions energy: -381.952 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.539 local terms energy: -199.211612 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -507.155252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.155252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.155252 (E_RNA) where: Base-Base interactions energy: -341.143 where: short stacking energy: -156.872 Base-Backbone interact. energy: -1.680 local terms energy: -164.332938 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -508.403756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.403756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.403756 (E_RNA) where: Base-Base interactions energy: -325.339 where: short stacking energy: -142.589 Base-Backbone interact. energy: -1.269 local terms energy: -181.796598 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -34.333 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: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -370.900920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.900920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.900920 (E_RNA) where: Base-Base interactions energy: -225.778 where: short stacking energy: -92.887 Base-Backbone interact. energy: -0.400 local terms energy: -144.723018 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -10.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -327.657472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.657472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.657472 (E_RNA) where: Base-Base interactions energy: -181.422 where: short stacking energy: -93.609 Base-Backbone interact. energy: -0.509 local terms energy: -145.726363 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -264.693100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.693100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.693100 (E_RNA) where: Base-Base interactions energy: -115.623 where: short stacking energy: -57.896 Base-Backbone interact. energy: 2.438 local terms energy: -151.508452 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -23.848 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: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -763.711421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.711421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.711421 (E_RNA) where: Base-Base interactions energy: -536.727 where: short stacking energy: -195.269 Base-Backbone interact. energy: -1.378 local terms energy: -225.606490 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -53.958 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -694.754041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.754041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.754041 (E_RNA) where: Base-Base interactions energy: -486.389 where: short stacking energy: -191.281 Base-Backbone interact. energy: 1.894 local terms energy: -210.259409 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -34.317 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: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -695.510056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.510056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.510056 (E_RNA) where: Base-Base interactions energy: -468.884 where: short stacking energy: -177.926 Base-Backbone interact. energy: -0.785 local terms energy: -225.841757 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -626.026791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.026791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.026791 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -176.058 Base-Backbone interact. energy: 0.317 local terms energy: -188.690700 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -574.868399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.868399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.868399 (E_RNA) where: Base-Base interactions energy: -390.360 where: short stacking energy: -177.635 Base-Backbone interact. energy: -0.166 local terms energy: -184.342157 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -516.101741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.101741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.101741 (E_RNA) where: Base-Base interactions energy: -338.095 where: short stacking energy: -133.111 Base-Backbone interact. energy: -1.368 local terms energy: -176.638018 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -521.872192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.872192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.872192 (E_RNA) where: Base-Base interactions energy: -335.860 where: short stacking energy: -149.185 Base-Backbone interact. energy: 0.923 local terms energy: -186.935157 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -371.216856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.216856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.216856 (E_RNA) where: Base-Base interactions energy: -231.352 where: short stacking energy: -110.282 Base-Backbone interact. energy: -0.681 local terms energy: -139.183792 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -279.424291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.424291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.424291 (E_RNA) where: Base-Base interactions energy: -151.674 where: short stacking energy: -65.224 Base-Backbone interact. energy: -3.637 local terms energy: -124.113782 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -12.852 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: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -254.441445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.441445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.441445 (E_RNA) where: Base-Base interactions energy: -140.325 where: short stacking energy: -72.255 Base-Backbone interact. energy: -0.140 local terms energy: -113.976486 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -1.056 tors. eta vs tors. theta energy: -3.795 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: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -768.103820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.103820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.103820 (E_RNA) where: Base-Base interactions energy: -551.546 where: short stacking energy: -200.448 Base-Backbone interact. energy: 0.408 local terms energy: -216.966282 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -47.328 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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -699.540581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.540581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.540581 (E_RNA) where: Base-Base interactions energy: -495.852 where: short stacking energy: -182.327 Base-Backbone interact. energy: -1.223 local terms energy: -202.466391 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -716.188493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.188493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.188493 (E_RNA) where: Base-Base interactions energy: -490.821 where: short stacking energy: -205.255 Base-Backbone interact. energy: -0.280 local terms energy: -225.088102 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -32.760 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: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -595.149466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.149466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.149466 (E_RNA) where: Base-Base interactions energy: -383.041 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.990 local terms energy: -211.118760 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -603.879052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.879052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.879052 (E_RNA) where: Base-Base interactions energy: -416.453 where: short stacking energy: -152.739 Base-Backbone interact. energy: 0.100 local terms energy: -187.525612 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -549.377440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.377440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.377440 (E_RNA) where: Base-Base interactions energy: -368.025 where: short stacking energy: -156.519 Base-Backbone interact. energy: -1.213 local terms energy: -180.139908 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -35.187 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: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -502.050887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.050887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.050887 (E_RNA) where: Base-Base interactions energy: -313.265 where: short stacking energy: -143.838 Base-Backbone interact. energy: 1.027 local terms energy: -189.813365 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -35.119 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: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -296.359157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.359157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.359157 (E_RNA) where: Base-Base interactions energy: -150.651 where: short stacking energy: -90.641 Base-Backbone interact. energy: 0.593 local terms energy: -146.300988 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -314.151812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.151812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.151812 (E_RNA) where: Base-Base interactions energy: -172.115 where: short stacking energy: -78.453 Base-Backbone interact. energy: -0.824 local terms energy: -141.213274 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -6.365 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: 95 Temperature: 1.350000 Total energy: -276.302821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.302821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.302821 (E_RNA) where: Base-Base interactions energy: -147.154 where: short stacking energy: -92.429 Base-Backbone interact. energy: 1.182 local terms energy: -130.331050 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -4.674 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: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -776.846787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.846787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.846787 (E_RNA) where: Base-Base interactions energy: -552.207 where: short stacking energy: -201.541 Base-Backbone interact. energy: -1.558 local terms energy: -223.082145 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -52.286 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -710.552769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.552769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.552769 (E_RNA) where: Base-Base interactions energy: -492.788 where: short stacking energy: -191.761 Base-Backbone interact. energy: -1.111 local terms energy: -216.653995 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -698.068352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.068352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.068352 (E_RNA) where: Base-Base interactions energy: -470.841 where: short stacking energy: -194.844 Base-Backbone interact. energy: -0.305 local terms energy: -226.922569 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -51.858 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: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -589.720747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.720747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.720747 (E_RNA) where: Base-Base interactions energy: -388.374 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.834 local terms energy: -200.512828 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -607.730508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.730508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.730508 (E_RNA) where: Base-Base interactions energy: -409.153 where: short stacking energy: -165.618 Base-Backbone interact. energy: -1.248 local terms energy: -197.329520 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -36.908 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: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -557.683017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.683017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.683017 (E_RNA) where: Base-Base interactions energy: -361.311 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.506 local terms energy: -195.865695 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -477.587277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.587277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.587277 (E_RNA) where: Base-Base interactions energy: -305.845 where: short stacking energy: -134.665 Base-Backbone interact. energy: 1.315 local terms energy: -173.057622 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -31.303 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: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -304.614086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.614086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.614086 (E_RNA) where: Base-Base interactions energy: -182.876 where: short stacking energy: -109.144 Base-Backbone interact. energy: -1.170 local terms energy: -120.567664 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -13.027 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: 96 Temperature: 1.300000 Total energy: -287.382724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.382724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.382724 (E_RNA) where: Base-Base interactions energy: -136.377 where: short stacking energy: -68.478 Base-Backbone interact. energy: -0.598 local terms energy: -150.407609 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -306.762515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.762515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.762515 (E_RNA) where: Base-Base interactions energy: -162.843 where: short stacking energy: -87.849 Base-Backbone interact. energy: -0.628 local terms energy: -143.291301 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -4.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -773.763090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.763090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.763090 (E_RNA) where: Base-Base interactions energy: -555.731 where: short stacking energy: -202.629 Base-Backbone interact. energy: -1.356 local terms energy: -216.675313 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -52.059 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -707.453058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.453058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.453058 (E_RNA) where: Base-Base interactions energy: -478.931 where: short stacking energy: -178.730 Base-Backbone interact. energy: -1.507 local terms energy: -227.015525 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -682.263436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.263436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.263436 (E_RNA) where: Base-Base interactions energy: -470.632 where: short stacking energy: -181.779 Base-Backbone interact. energy: -0.530 local terms energy: -211.101783 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -617.555672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.555672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.555672 (E_RNA) where: Base-Base interactions energy: -408.480 where: short stacking energy: -155.253 Base-Backbone interact. energy: 0.299 local terms energy: -209.374774 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -41.607 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -599.364853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.364853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.364853 (E_RNA) where: Base-Base interactions energy: -387.094 where: short stacking energy: -179.216 Base-Backbone interact. energy: -1.023 local terms energy: -211.247939 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -53.028 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: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -543.079880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.079880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.079880 (E_RNA) where: Base-Base interactions energy: -376.291 where: short stacking energy: -144.987 Base-Backbone interact. energy: -1.394 local terms energy: -165.394863 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -430.117714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.117714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.117714 (E_RNA) where: Base-Base interactions energy: -269.110 where: short stacking energy: -109.291 Base-Backbone interact. energy: -0.853 local terms energy: -160.154146 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -10.762 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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -308.091470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.091470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.091470 (E_RNA) where: Base-Base interactions energy: -155.517 where: short stacking energy: -90.037 Base-Backbone interact. energy: -0.893 local terms energy: -151.681310 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -287.243081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.243081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.243081 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -94.265 Base-Backbone interact. energy: 0.383 local terms energy: -125.567595 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -4.871 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: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -327.282677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.282677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.282677 (E_RNA) where: Base-Base interactions energy: -197.189 where: short stacking energy: -92.215 Base-Backbone interact. energy: 3.518 local terms energy: -133.611449 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -3.108 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: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -760.247407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.247407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.247407 (E_RNA) where: Base-Base interactions energy: -539.249 where: short stacking energy: -190.642 Base-Backbone interact. energy: -1.257 local terms energy: -219.741359 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -34.541 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -732.594550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.594550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.594550 (E_RNA) where: Base-Base interactions energy: -511.402 where: short stacking energy: -182.356 Base-Backbone interact. energy: -0.378 local terms energy: -220.814444 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -56.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -687.508347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.508347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.508347 (E_RNA) where: Base-Base interactions energy: -471.207 where: short stacking energy: -184.487 Base-Backbone interact. energy: 0.652 local terms energy: -216.953400 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -639.333756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.333756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.333756 (E_RNA) where: Base-Base interactions energy: -439.024 where: short stacking energy: -175.789 Base-Backbone interact. energy: -0.873 local terms energy: -199.437141 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -582.474900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.474900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.474900 (E_RNA) where: Base-Base interactions energy: -388.197 where: short stacking energy: -158.675 Base-Backbone interact. energy: 0.121 local terms energy: -194.399039 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -539.816144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.816144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.816144 (E_RNA) where: Base-Base interactions energy: -352.532 where: short stacking energy: -142.720 Base-Backbone interact. energy: -0.083 local terms energy: -187.200548 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -409.962258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.962258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.962258 (E_RNA) where: Base-Base interactions energy: -246.971 where: short stacking energy: -117.438 Base-Backbone interact. energy: -2.079 local terms energy: -160.912137 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -19.730 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: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -301.677688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.677688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.677688 (E_RNA) where: Base-Base interactions energy: -153.008 where: short stacking energy: -87.233 Base-Backbone interact. energy: -0.763 local terms energy: -147.906320 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -351.579918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.579918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.579918 (E_RNA) where: Base-Base interactions energy: -211.019 where: short stacking energy: -82.879 Base-Backbone interact. energy: -2.097 local terms energy: -138.464410 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -28.842 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: 98 Temperature: 1.350000 Total energy: -268.287549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.287549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.287549 (E_RNA) where: Base-Base interactions energy: -125.986 where: short stacking energy: -64.972 Base-Backbone interact. energy: -1.143 local terms energy: -141.158721 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -771.824075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.824075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.824075 (E_RNA) where: Base-Base interactions energy: -546.085 where: short stacking energy: -189.345 Base-Backbone interact. energy: -1.101 local terms energy: -224.637710 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -31.310 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: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -703.116992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.116992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.116992 (E_RNA) where: Base-Base interactions energy: -474.961 where: short stacking energy: -192.905 Base-Backbone interact. energy: -1.558 local terms energy: -226.597828 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -55.083 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: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -683.766432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.766432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.766432 (E_RNA) where: Base-Base interactions energy: -469.980 where: short stacking energy: -168.958 Base-Backbone interact. energy: -2.168 local terms energy: -211.617734 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -53.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -636.818698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.818698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.818698 (E_RNA) where: Base-Base interactions energy: -449.884 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.864 local terms energy: -186.070347 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -560.534400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.534400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.534400 (E_RNA) where: Base-Base interactions energy: -364.881 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.586 local terms energy: -195.066515 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -548.968565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.968565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.968565 (E_RNA) where: Base-Base interactions energy: -357.400 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.015 local terms energy: -191.554083 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -429.573075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.573075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.573075 (E_RNA) where: Base-Base interactions energy: -267.058 where: short stacking energy: -117.840 Base-Backbone interact. energy: -1.397 local terms energy: -161.117491 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -31.951 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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -342.034701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.034701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.034701 (E_RNA) where: Base-Base interactions energy: -196.128 where: short stacking energy: -94.845 Base-Backbone interact. energy: -1.812 local terms energy: -144.094507 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -6.061 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: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -278.686684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.686684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.686684 (E_RNA) where: Base-Base interactions energy: -137.308 where: short stacking energy: -79.187 Base-Backbone interact. energy: -0.806 local terms energy: -140.572456 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -293.383501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.383501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.383501 (E_RNA) where: Base-Base interactions energy: -151.252 where: short stacking energy: -83.062 Base-Backbone interact. energy: -0.565 local terms energy: -141.567005 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -21.013 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: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -767.822592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.822592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.822592 (E_RNA) where: Base-Base interactions energy: -547.391 where: short stacking energy: -188.478 Base-Backbone interact. energy: -1.378 local terms energy: -219.053890 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -697.614717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.614717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.614717 (E_RNA) where: Base-Base interactions energy: -487.793 where: short stacking energy: -190.635 Base-Backbone interact. energy: -1.089 local terms energy: -208.733267 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -49.974 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: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -713.592529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.592529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.592529 (E_RNA) where: Base-Base interactions energy: -481.997 where: short stacking energy: -198.913 Base-Backbone interact. energy: 0.601 local terms energy: -232.196328 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -56.346 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: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -616.291478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.291478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.291478 (E_RNA) where: Base-Base interactions energy: -396.582 where: short stacking energy: -169.219 Base-Backbone interact. energy: -1.973 local terms energy: -217.736022 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -580.133483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.133483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.133483 (E_RNA) where: Base-Base interactions energy: -371.709 where: short stacking energy: -155.185 Base-Backbone interact. energy: -2.132 local terms energy: -206.293152 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -529.550270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.550270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.550270 (E_RNA) where: Base-Base interactions energy: -338.835 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.472 local terms energy: -190.243182 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -430.352760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.352760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.352760 (E_RNA) where: Base-Base interactions energy: -265.733 where: short stacking energy: -110.824 Base-Backbone interact. energy: -0.053 local terms energy: -164.566832 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -372.042264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.042264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.042264 (E_RNA) where: Base-Base interactions energy: -228.641 where: short stacking energy: -107.622 Base-Backbone interact. energy: 0.774 local terms energy: -144.176000 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -360.268403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.268403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.268403 (E_RNA) where: Base-Base interactions energy: -205.023 where: short stacking energy: -113.800 Base-Backbone interact. energy: -1.409 local terms energy: -153.836404 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -14.887 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -269.894113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.894113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.894113 (E_RNA) where: Base-Base interactions energy: -123.799 where: short stacking energy: -72.231 Base-Backbone interact. energy: -1.943 local terms energy: -144.151742 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -767.132904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.132904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.132904 (E_RNA) where: Base-Base interactions energy: -543.253 where: short stacking energy: -196.946 Base-Backbone interact. energy: -1.705 local terms energy: -222.174553 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -717.216907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.216907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.216907 (E_RNA) where: Base-Base interactions energy: -481.466 where: short stacking energy: -191.928 Base-Backbone interact. energy: 0.644 local terms energy: -236.395088 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -59.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -693.801058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.801058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.801058 (E_RNA) where: Base-Base interactions energy: -471.594 where: short stacking energy: -189.369 Base-Backbone interact. energy: -0.722 local terms energy: -221.485781 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -647.028051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.028051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.028051 (E_RNA) where: Base-Base interactions energy: -443.207 where: short stacking energy: -155.607 Base-Backbone interact. energy: 0.053 local terms energy: -203.873956 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -42.313 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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -578.205265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.205265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.205265 (E_RNA) where: Base-Base interactions energy: -394.430 where: short stacking energy: -176.815 Base-Backbone interact. energy: -0.459 local terms energy: -183.316530 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -504.543327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.543327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.543327 (E_RNA) where: Base-Base interactions energy: -331.832 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.005 local terms energy: -172.705789 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -417.937874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.937874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.937874 (E_RNA) where: Base-Base interactions energy: -243.983 where: short stacking energy: -117.125 Base-Backbone interact. energy: -0.941 local terms energy: -173.013860 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -21.707 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: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -307.532560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.532560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.532560 (E_RNA) where: Base-Base interactions energy: -167.567 where: short stacking energy: -80.667 Base-Backbone interact. energy: -1.626 local terms energy: -138.339644 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -5.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -309.220360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.220360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.220360 (E_RNA) where: Base-Base interactions energy: -161.639 where: short stacking energy: -89.338 Base-Backbone interact. energy: -0.370 local terms energy: -147.210684 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -291.740131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.740131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.740131 (E_RNA) where: Base-Base interactions energy: -164.477 where: short stacking energy: -97.710 Base-Backbone interact. energy: -1.637 local terms energy: -125.625898 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -790.032860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.032860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.032860 (E_RNA) where: Base-Base interactions energy: -563.122 where: short stacking energy: -189.850 Base-Backbone interact. energy: -2.296 local terms energy: -224.614851 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -728.000946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.000946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.000946 (E_RNA) where: Base-Base interactions energy: -501.705 where: short stacking energy: -202.832 Base-Backbone interact. energy: 1.353 local terms energy: -227.649056 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -60.544 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -677.260130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.260130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.260130 (E_RNA) where: Base-Base interactions energy: -470.969 where: short stacking energy: -189.479 Base-Backbone interact. energy: -1.961 local terms energy: -204.329950 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -628.575110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.575110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.575110 (E_RNA) where: Base-Base interactions energy: -391.550 where: short stacking energy: -162.583 Base-Backbone interact. energy: -1.368 local terms energy: -235.656765 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -553.677861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.677861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.677861 (E_RNA) where: Base-Base interactions energy: -362.203 where: short stacking energy: -164.950 Base-Backbone interact. energy: -1.064 local terms energy: -190.410769 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -19.422 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: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -499.621899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.621899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.621899 (E_RNA) where: Base-Base interactions energy: -317.622 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.016 local terms energy: -181.983339 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -390.882684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.882684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.882684 (E_RNA) where: Base-Base interactions energy: -235.506 where: short stacking energy: -105.693 Base-Backbone interact. energy: 0.709 local terms energy: -156.085682 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -14.087 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: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -326.244488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.244488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.244488 (E_RNA) where: Base-Base interactions energy: -185.272 where: short stacking energy: -87.033 Base-Backbone interact. energy: -1.194 local terms energy: -139.778208 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -11.362 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: 102 Temperature: 1.300000 Total energy: -281.673526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.673526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.673526 (E_RNA) where: Base-Base interactions energy: -138.686 where: short stacking energy: -89.855 Base-Backbone interact. energy: -1.484 local terms energy: -141.503049 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -10.422 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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -298.718601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.718601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.718601 (E_RNA) where: Base-Base interactions energy: -153.569 where: short stacking energy: -91.886 Base-Backbone interact. energy: -1.256 local terms energy: -143.893797 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -11.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -778.224549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.224549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.224549 (E_RNA) where: Base-Base interactions energy: -558.936 where: short stacking energy: -192.605 Base-Backbone interact. energy: -1.570 local terms energy: -217.718603 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -708.179349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.179349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.179349 (E_RNA) where: Base-Base interactions energy: -486.883 where: short stacking energy: -204.481 Base-Backbone interact. energy: -1.741 local terms energy: -219.555206 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -58.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -694.074466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.074466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.074466 (E_RNA) where: Base-Base interactions energy: -482.439 where: short stacking energy: -188.450 Base-Backbone interact. energy: -1.125 local terms energy: -210.510919 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -656.052213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.052213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.052213 (E_RNA) where: Base-Base interactions energy: -443.737 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.645 local terms energy: -211.670122 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -580.529431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.529431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.529431 (E_RNA) where: Base-Base interactions energy: -390.918 where: short stacking energy: -170.137 Base-Backbone interact. energy: -2.066 local terms energy: -187.545756 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -548.663513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.663513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.663513 (E_RNA) where: Base-Base interactions energy: -350.053 where: short stacking energy: -184.812 Base-Backbone interact. energy: 2.961 local terms energy: -201.571207 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -47.843 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: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -389.135782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.135782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.135782 (E_RNA) where: Base-Base interactions energy: -235.070 where: short stacking energy: -109.017 Base-Backbone interact. energy: -0.288 local terms energy: -153.777161 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -327.506041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.506041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.506041 (E_RNA) where: Base-Base interactions energy: -171.315 where: short stacking energy: -103.966 Base-Backbone interact. energy: 1.276 local terms energy: -157.466874 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -280.613718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.613718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.613718 (E_RNA) where: Base-Base interactions energy: -153.643 where: short stacking energy: -79.519 Base-Backbone interact. energy: -1.596 local terms energy: -125.375079 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: 8.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -261.678043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.678043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.678043 (E_RNA) where: Base-Base interactions energy: -121.589 where: short stacking energy: -66.154 Base-Backbone interact. energy: -0.069 local terms energy: -140.020293 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -770.117760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.117760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.117760 (E_RNA) where: Base-Base interactions energy: -534.736 where: short stacking energy: -185.499 Base-Backbone interact. energy: -1.302 local terms energy: -234.079080 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -59.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -730.622161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.622161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.622161 (E_RNA) where: Base-Base interactions energy: -499.449 where: short stacking energy: -207.957 Base-Backbone interact. energy: -1.335 local terms energy: -229.838495 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -34.178 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: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -703.006591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.006591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.006591 (E_RNA) where: Base-Base interactions energy: -488.913 where: short stacking energy: -181.431 Base-Backbone interact. energy: -2.613 local terms energy: -211.480707 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -42.867 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: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -655.333394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.333394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.333394 (E_RNA) where: Base-Base interactions energy: -444.864 where: short stacking energy: -188.418 Base-Backbone interact. energy: -0.603 local terms energy: -209.865865 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -49.139 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: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -586.768038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.768038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.768038 (E_RNA) where: Base-Base interactions energy: -380.823 where: short stacking energy: -167.077 Base-Backbone interact. energy: -1.146 local terms energy: -204.798944 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -42.834 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: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -553.388521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.388521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.388521 (E_RNA) where: Base-Base interactions energy: -350.483 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.673 local terms energy: -202.233174 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -400.684640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.684640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.684640 (E_RNA) where: Base-Base interactions energy: -236.051 where: short stacking energy: -107.516 Base-Backbone interact. energy: -0.649 local terms energy: -163.985072 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -318.793641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.793641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.793641 (E_RNA) where: Base-Base interactions energy: -148.119 where: short stacking energy: -91.418 Base-Backbone interact. energy: 1.413 local terms energy: -172.087947 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -283.618151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.618151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.618151 (E_RNA) where: Base-Base interactions energy: -138.652 where: short stacking energy: -79.847 Base-Backbone interact. energy: -0.689 local terms energy: -144.277442 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -16.958 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: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -297.400776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.400776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.400776 (E_RNA) where: Base-Base interactions energy: -149.401 where: short stacking energy: -83.102 Base-Backbone interact. energy: 3.581 local terms energy: -151.580625 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -766.784915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.784915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.784915 (E_RNA) where: Base-Base interactions energy: -540.500 where: short stacking energy: -202.711 Base-Backbone interact. energy: -1.390 local terms energy: -224.894792 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -34.250 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: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -724.648559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.648559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.648559 (E_RNA) where: Base-Base interactions energy: -501.700 where: short stacking energy: -203.283 Base-Backbone interact. energy: -1.498 local terms energy: -221.450269 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -54.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -695.493298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.493298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.493298 (E_RNA) where: Base-Base interactions energy: -494.155 where: short stacking energy: -192.975 Base-Backbone interact. energy: -0.266 local terms energy: -201.072356 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -657.465428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.465428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.465428 (E_RNA) where: Base-Base interactions energy: -452.329 where: short stacking energy: -176.187 Base-Backbone interact. energy: -0.196 local terms energy: -204.940543 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -566.516020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.516020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.516020 (E_RNA) where: Base-Base interactions energy: -376.199 where: short stacking energy: -175.932 Base-Backbone interact. energy: -0.130 local terms energy: -190.187253 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -39.561 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -533.342560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.342560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.342560 (E_RNA) where: Base-Base interactions energy: -348.489 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.500 local terms energy: -184.353704 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -418.125414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.125414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.125414 (E_RNA) where: Base-Base interactions energy: -250.111 where: short stacking energy: -122.842 Base-Backbone interact. energy: -0.835 local terms energy: -167.179583 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -303.051650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.051650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.051650 (E_RNA) where: Base-Base interactions energy: -162.667 where: short stacking energy: -98.924 Base-Backbone interact. energy: -0.900 local terms energy: -139.484318 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -14.681 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: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -268.447598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.447598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.447598 (E_RNA) where: Base-Base interactions energy: -145.345 where: short stacking energy: -72.140 Base-Backbone interact. energy: 1.300 local terms energy: -124.402649 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: 2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -263.752012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.752012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.752012 (E_RNA) where: Base-Base interactions energy: -140.095 where: short stacking energy: -74.327 Base-Backbone interact. energy: -0.998 local terms energy: -122.658856 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: 8.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -763.151491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.151491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.151491 (E_RNA) where: Base-Base interactions energy: -531.019 where: short stacking energy: -212.792 Base-Backbone interact. energy: -0.363 local terms energy: -231.769510 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -32.016 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -731.960508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.960508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.960508 (E_RNA) where: Base-Base interactions energy: -510.226 where: short stacking energy: -182.719 Base-Backbone interact. energy: -2.102 local terms energy: -219.632447 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -51.787 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: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -676.411264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.411264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.411264 (E_RNA) where: Base-Base interactions energy: -462.340 where: short stacking energy: -187.971 Base-Backbone interact. energy: -2.986 local terms energy: -211.085089 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -663.975565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.975565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.975565 (E_RNA) where: Base-Base interactions energy: -456.379 where: short stacking energy: -184.807 Base-Backbone interact. energy: -1.189 local terms energy: -206.407809 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -43.956 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -602.225461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.225461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.225461 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -186.390 Base-Backbone interact. energy: 2.313 local terms energy: -200.961321 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -54.197 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: 106 Temperature: 1.150000 Total energy: -563.477670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.477670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477670 (E_RNA) where: Base-Base interactions energy: -370.333 where: short stacking energy: -175.140 Base-Backbone interact. energy: -3.155 local terms energy: -189.990022 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -43.983 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: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -406.850467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.850467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.850467 (E_RNA) where: Base-Base interactions energy: -230.720 where: short stacking energy: -94.422 Base-Backbone interact. energy: 1.691 local terms energy: -177.822312 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -302.262992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.262992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.262992 (E_RNA) where: Base-Base interactions energy: -156.810 where: short stacking energy: -92.508 Base-Backbone interact. energy: -0.300 local terms energy: -145.153465 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -280.616759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.616759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.616759 (E_RNA) where: Base-Base interactions energy: -147.342 where: short stacking energy: -77.521 Base-Backbone interact. energy: -1.114 local terms energy: -132.161258 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -284.102797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.102797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.102797 (E_RNA) where: Base-Base interactions energy: -154.258 where: short stacking energy: -93.321 Base-Backbone interact. energy: 2.153 local terms energy: -131.997780 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -754.359084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.359084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.359084 (E_RNA) where: Base-Base interactions energy: -526.073 where: short stacking energy: -202.337 Base-Backbone interact. energy: 1.168 local terms energy: -229.454363 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -61.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -741.149675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.149675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.149675 (E_RNA) where: Base-Base interactions energy: -525.018 where: short stacking energy: -204.417 Base-Backbone interact. energy: -0.839 local terms energy: -215.292232 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -691.764246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.764246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.764246 (E_RNA) where: Base-Base interactions energy: -467.698 where: short stacking energy: -189.462 Base-Backbone interact. energy: -0.193 local terms energy: -223.873259 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -33.072 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: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -675.193600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.193600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.193600 (E_RNA) where: Base-Base interactions energy: -451.110 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.604 local terms energy: -223.479376 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -560.982230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.982230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.982230 (E_RNA) where: Base-Base interactions energy: -355.188 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.714 local terms energy: -205.080474 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -39.687 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: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -510.449153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.449153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.449153 (E_RNA) where: Base-Base interactions energy: -331.257 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.017 local terms energy: -179.175202 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -376.991889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.991889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.991889 (E_RNA) where: Base-Base interactions energy: -210.838 where: short stacking energy: -90.907 Base-Backbone interact. energy: 1.195 local terms energy: -167.348454 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -25.066 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: 107 Temperature: 1.250000 Total energy: -316.525710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.525710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.525710 (E_RNA) where: Base-Base interactions energy: -176.613 where: short stacking energy: -103.536 Base-Backbone interact. energy: -1.379 local terms energy: -138.533701 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -319.952705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.952705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.952705 (E_RNA) where: Base-Base interactions energy: -157.211 where: short stacking energy: -88.950 Base-Backbone interact. energy: 1.955 local terms energy: -164.696572 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -17.355 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: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -286.115082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.115082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.115082 (E_RNA) where: Base-Base interactions energy: -143.466 where: short stacking energy: -79.877 Base-Backbone interact. energy: -1.393 local terms energy: -141.256335 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -761.011961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.011961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.011961 (E_RNA) where: Base-Base interactions energy: -533.098 where: short stacking energy: -214.359 Base-Backbone interact. energy: -1.892 local terms energy: -226.021250 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -58.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -741.497500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.497500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.497500 (E_RNA) where: Base-Base interactions energy: -521.148 where: short stacking energy: -196.193 Base-Backbone interact. energy: -1.731 local terms energy: -218.618922 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -58.151 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: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -682.539818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.539818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.539818 (E_RNA) where: Base-Base interactions energy: -466.268 where: short stacking energy: -174.640 Base-Backbone interact. energy: 0.008 local terms energy: -216.279628 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -663.244638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.244638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.244638 (E_RNA) where: Base-Base interactions energy: -453.973 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.650 local terms energy: -208.621028 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -557.931858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.931858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.931858 (E_RNA) where: Base-Base interactions energy: -360.343 where: short stacking energy: -177.684 Base-Backbone interact. energy: -0.978 local terms energy: -196.610356 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -546.008835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.008835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.008835 (E_RNA) where: Base-Base interactions energy: -348.817 where: short stacking energy: -140.314 Base-Backbone interact. energy: 0.399 local terms energy: -197.591102 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -35.021 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: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -342.517327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.517327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.517327 (E_RNA) where: Base-Base interactions energy: -201.427 where: short stacking energy: -89.804 Base-Backbone interact. energy: -0.196 local terms energy: -140.894447 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -4.992 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: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -333.310642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.310642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.310642 (E_RNA) where: Base-Base interactions energy: -193.058 where: short stacking energy: -88.176 Base-Backbone interact. energy: 1.582 local terms energy: -141.834988 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -9.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -312.601941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.601941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.601941 (E_RNA) where: Base-Base interactions energy: -158.263 where: short stacking energy: -72.319 Base-Backbone interact. energy: 0.085 local terms energy: -154.423416 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -2.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -330.172975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.172975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.172975 (E_RNA) where: Base-Base interactions energy: -196.436 where: short stacking energy: -88.233 Base-Backbone interact. energy: 2.415 local terms energy: -136.152583 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -763.159823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.159823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.159823 (E_RNA) where: Base-Base interactions energy: -534.584 where: short stacking energy: -216.757 Base-Backbone interact. energy: 0.709 local terms energy: -229.285091 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -57.675 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: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -762.187605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.187605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.187605 (E_RNA) where: Base-Base interactions energy: -543.229 where: short stacking energy: -185.273 Base-Backbone interact. energy: -1.729 local terms energy: -217.229914 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -53.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -687.628223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.628223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.628223 (E_RNA) where: Base-Base interactions energy: -475.406 where: short stacking energy: -193.130 Base-Backbone interact. energy: 1.085 local terms energy: -213.307612 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -654.919985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.919985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.919985 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -186.919 Base-Backbone interact. energy: -0.877 local terms energy: -212.747172 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -22.091 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: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -570.350960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.350960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.350960 (E_RNA) where: Base-Base interactions energy: -360.751 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.052 local terms energy: -209.547672 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -45.696 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: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -542.988191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.988191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.988191 (E_RNA) where: Base-Base interactions energy: -348.789 where: short stacking energy: -152.825 Base-Backbone interact. energy: -1.398 local terms energy: -192.800358 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -367.185358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.185358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.185358 (E_RNA) where: Base-Base interactions energy: -201.458 where: short stacking energy: -112.744 Base-Backbone interact. energy: -0.114 local terms energy: -165.613767 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -364.129231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.129231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.129231 (E_RNA) where: Base-Base interactions energy: -207.511 where: short stacking energy: -101.616 Base-Backbone interact. energy: 0.003 local terms energy: -156.620930 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -19.231 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: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -292.601967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.601967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.601967 (E_RNA) where: Base-Base interactions energy: -163.016 where: short stacking energy: -84.669 Base-Backbone interact. energy: -0.614 local terms energy: -128.971951 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -1.781 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: 109 Temperature: 1.350000 Total energy: -317.575906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.575906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.575906 (E_RNA) where: Base-Base interactions energy: -184.501 where: short stacking energy: -89.692 Base-Backbone interact. energy: 1.227 local terms energy: -134.301466 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -12.495 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: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -788.315206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.315206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.315206 (E_RNA) where: Base-Base interactions energy: -550.396 where: short stacking energy: -194.179 Base-Backbone interact. energy: -2.319 local terms energy: -235.600535 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -59.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -732.289060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.289060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.289060 (E_RNA) where: Base-Base interactions energy: -502.228 where: short stacking energy: -200.750 Base-Backbone interact. energy: 0.421 local terms energy: -230.481516 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -54.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -683.807639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.807639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.807639 (E_RNA) where: Base-Base interactions energy: -467.671 where: short stacking energy: -180.388 Base-Backbone interact. energy: -1.921 local terms energy: -214.215639 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -675.932626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.932626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.932626 (E_RNA) where: Base-Base interactions energy: -460.910 where: short stacking energy: -178.077 Base-Backbone interact. energy: -1.851 local terms energy: -213.171716 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -576.650096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.650096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.650096 (E_RNA) where: Base-Base interactions energy: -378.653 where: short stacking energy: -141.053 Base-Backbone interact. energy: -1.704 local terms energy: -196.293207 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -41.293 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: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -565.897628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.897628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.897628 (E_RNA) where: Base-Base interactions energy: -358.467 where: short stacking energy: -181.691 Base-Backbone interact. energy: -1.228 local terms energy: -206.201665 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -385.821282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.821282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.821282 (E_RNA) where: Base-Base interactions energy: -206.104 where: short stacking energy: -124.346 Base-Backbone interact. energy: -0.475 local terms energy: -179.241665 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -31.673 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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -354.918934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.918934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.918934 (E_RNA) where: Base-Base interactions energy: -189.037 where: short stacking energy: -95.025 Base-Backbone interact. energy: 0.401 local terms energy: -166.282888 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -270.437806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.437806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.437806 (E_RNA) where: Base-Base interactions energy: -157.986 where: short stacking energy: -79.254 Base-Backbone interact. energy: 0.897 local terms energy: -113.348861 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: 4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -299.702185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.702185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.702185 (E_RNA) where: Base-Base interactions energy: -158.918 where: short stacking energy: -72.226 Base-Backbone interact. energy: -0.510 local terms energy: -140.273844 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -780.757071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.757071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.757071 (E_RNA) where: Base-Base interactions energy: -557.836 where: short stacking energy: -192.274 Base-Backbone interact. energy: -1.495 local terms energy: -221.425698 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -56.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -745.069040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.069040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.069040 (E_RNA) where: Base-Base interactions energy: -522.373 where: short stacking energy: -191.061 Base-Backbone interact. energy: -0.983 local terms energy: -221.713431 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -58.933 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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -662.386862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.386862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.386862 (E_RNA) where: Base-Base interactions energy: -439.450 where: short stacking energy: -183.117 Base-Backbone interact. energy: -0.752 local terms energy: -222.184818 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -682.529093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.529093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.529093 (E_RNA) where: Base-Base interactions energy: -486.604 where: short stacking energy: -178.450 Base-Backbone interact. energy: -1.784 local terms energy: -194.141441 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -616.240602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.240602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.240602 (E_RNA) where: Base-Base interactions energy: -426.484 where: short stacking energy: -167.048 Base-Backbone interact. energy: -1.177 local terms energy: -188.579756 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -545.750869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.750869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.750869 (E_RNA) where: Base-Base interactions energy: -350.201 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.469 local terms energy: -195.081093 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -384.974569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.974569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.974569 (E_RNA) where: Base-Base interactions energy: -215.839 where: short stacking energy: -118.282 Base-Backbone interact. energy: -1.711 local terms energy: -167.424647 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -314.102687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.102687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.102687 (E_RNA) where: Base-Base interactions energy: -168.163 where: short stacking energy: -91.683 Base-Backbone interact. energy: 0.617 local terms energy: -146.556496 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -10.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -293.869722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.869722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.869722 (E_RNA) where: Base-Base interactions energy: -156.458 where: short stacking energy: -88.248 Base-Backbone interact. energy: -0.995 local terms energy: -136.417042 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: 2.804 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: 111 Temperature: 1.350000 Total energy: -278.655568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.655568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.655568 (E_RNA) where: Base-Base interactions energy: -145.717 where: short stacking energy: -78.850 Base-Backbone interact. energy: 3.175 local terms energy: -136.114203 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -782.497855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.497855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.497855 (E_RNA) where: Base-Base interactions energy: -562.683 where: short stacking energy: -209.029 Base-Backbone interact. energy: -3.459 local terms energy: -216.355358 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -720.926433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.926433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.926433 (E_RNA) where: Base-Base interactions energy: -503.324 where: short stacking energy: -201.982 Base-Backbone interact. energy: -0.491 local terms energy: -217.111469 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -33.761 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: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -661.524556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.524556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.524556 (E_RNA) where: Base-Base interactions energy: -457.526 where: short stacking energy: -194.633 Base-Backbone interact. energy: -0.414 local terms energy: -203.585180 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -676.248085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.248085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.248085 (E_RNA) where: Base-Base interactions energy: -484.265 where: short stacking energy: -181.165 Base-Backbone interact. energy: 1.041 local terms energy: -193.024859 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -49.528 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: 112 Temperature: 1.100000 Total energy: -595.914060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.914060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.914060 (E_RNA) where: Base-Base interactions energy: -413.628 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.822 local terms energy: -181.464381 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -508.481714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.481714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.481714 (E_RNA) where: Base-Base interactions energy: -336.554 where: short stacking energy: -147.658 Base-Backbone interact. energy: 1.845 local terms energy: -173.772603 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -388.911785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.911785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.911785 (E_RNA) where: Base-Base interactions energy: -226.287 where: short stacking energy: -107.016 Base-Backbone interact. energy: 0.817 local terms energy: -163.442486 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -306.149149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.149149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.149149 (E_RNA) where: Base-Base interactions energy: -152.033 where: short stacking energy: -85.187 Base-Backbone interact. energy: -1.241 local terms energy: -152.875444 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -288.758866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.758866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.758866 (E_RNA) where: Base-Base interactions energy: -147.704 where: short stacking energy: -83.289 Base-Backbone interact. energy: -0.383 local terms energy: -140.671081 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -18.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -274.644425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.644425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.644425 (E_RNA) where: Base-Base interactions energy: -154.834 where: short stacking energy: -75.598 Base-Backbone interact. energy: -0.822 local terms energy: -118.988924 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: 5.852 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: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -775.208381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.208381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.208381 (E_RNA) where: Base-Base interactions energy: -546.994 where: short stacking energy: -184.038 Base-Backbone interact. energy: -1.858 local terms energy: -226.357198 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -63.348 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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -734.980738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.980738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.980738 (E_RNA) where: Base-Base interactions energy: -508.200 where: short stacking energy: -196.099 Base-Backbone interact. energy: -1.487 local terms energy: -225.293937 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -675.453700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.453700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.453700 (E_RNA) where: Base-Base interactions energy: -456.549 where: short stacking energy: -190.344 Base-Backbone interact. energy: -0.283 local terms energy: -218.621702 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -672.531538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.531538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.531538 (E_RNA) where: Base-Base interactions energy: -463.673 where: short stacking energy: -168.600 Base-Backbone interact. energy: -2.380 local terms energy: -206.478715 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -42.953 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: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -596.752011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.752011 (E_RNA) where: Base-Base interactions energy: -402.181 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.649 local terms energy: -193.921794 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -521.228056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.228056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.228056 (E_RNA) where: Base-Base interactions energy: -336.473 where: short stacking energy: -148.751 Base-Backbone interact. energy: 1.596 local terms energy: -186.351759 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -26.424 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: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -403.368312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.368312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.368312 (E_RNA) where: Base-Base interactions energy: -240.003 where: short stacking energy: -119.693 Base-Backbone interact. energy: -1.037 local terms energy: -162.328365 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -302.523116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.523116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.523116 (E_RNA) where: Base-Base interactions energy: -152.840 where: short stacking energy: -75.619 Base-Backbone interact. energy: -1.152 local terms energy: -148.531594 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -13.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -291.231435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.231435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.231435 (E_RNA) where: Base-Base interactions energy: -141.634 where: short stacking energy: -78.795 Base-Backbone interact. energy: -0.085 local terms energy: -149.513296 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -14.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -267.613966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.613966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.613966 (E_RNA) where: Base-Base interactions energy: -142.707 where: short stacking energy: -74.397 Base-Backbone interact. energy: -0.123 local terms energy: -124.784016 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -773.154006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.154006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.154006 (E_RNA) where: Base-Base interactions energy: -542.752 where: short stacking energy: -202.871 Base-Backbone interact. energy: -1.701 local terms energy: -228.700474 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -58.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -738.234950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.234950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.234950 (E_RNA) where: Base-Base interactions energy: -504.328 where: short stacking energy: -207.483 Base-Backbone interact. energy: 1.530 local terms energy: -235.437172 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -60.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -733.086625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.086625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.086625 (E_RNA) where: Base-Base interactions energy: -507.710 where: short stacking energy: -175.049 Base-Backbone interact. energy: 0.711 local terms energy: -226.087744 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -643.241422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.241422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.241422 (E_RNA) where: Base-Base interactions energy: -434.631 where: short stacking energy: -179.444 Base-Backbone interact. energy: 1.098 local terms energy: -209.708815 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -564.233905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.233905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.233905 (E_RNA) where: Base-Base interactions energy: -371.673 where: short stacking energy: -153.933 Base-Backbone interact. energy: -1.051 local terms energy: -191.510392 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -33.176 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -517.998041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.998041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.998041 (E_RNA) where: Base-Base interactions energy: -326.237 where: short stacking energy: -130.407 Base-Backbone interact. energy: -0.960 local terms energy: -190.801239 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -373.065169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.065169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.065169 (E_RNA) where: Base-Base interactions energy: -211.744 where: short stacking energy: -93.276 Base-Backbone interact. energy: 0.635 local terms energy: -161.956343 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -18.587 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: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -352.054717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.054717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.054717 (E_RNA) where: Base-Base interactions energy: -193.249 where: short stacking energy: -99.209 Base-Backbone interact. energy: -1.243 local terms energy: -157.562635 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -14.062 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: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -309.481914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.481914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.481914 (E_RNA) where: Base-Base interactions energy: -157.280 where: short stacking energy: -80.907 Base-Backbone interact. energy: 0.990 local terms energy: -153.192401 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -272.048430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.048430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.048430 (E_RNA) where: Base-Base interactions energy: -129.477 where: short stacking energy: -61.037 Base-Backbone interact. energy: 0.484 local terms energy: -143.055490 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -0.060 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: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -782.787704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.787704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.787704 (E_RNA) where: Base-Base interactions energy: -552.028 where: short stacking energy: -196.925 Base-Backbone interact. energy: -3.299 local terms energy: -227.460616 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -58.051 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: 115 Temperature: 0.950000 Total energy: -759.356719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.356719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.356719 (E_RNA) where: Base-Base interactions energy: -546.551 where: short stacking energy: -172.159 Base-Backbone interact. energy: 0.362 local terms energy: -213.168120 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -707.907180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.907180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.907180 (E_RNA) where: Base-Base interactions energy: -468.405 where: short stacking energy: -190.695 Base-Backbone interact. energy: -1.222 local terms energy: -238.280743 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -58.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -677.490014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.490014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.490014 (E_RNA) where: Base-Base interactions energy: -459.788 where: short stacking energy: -191.970 Base-Backbone interact. energy: 1.078 local terms energy: -218.779933 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -55.126 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: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -582.425510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.425510 (E_RNA) where: Base-Base interactions energy: -400.270 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.903 local terms energy: -181.252344 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -530.041017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.041017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.041017 (E_RNA) where: Base-Base interactions energy: -361.364 where: short stacking energy: -147.362 Base-Backbone interact. energy: 1.417 local terms energy: -170.093993 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -42.485 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: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -392.900189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.900189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.900189 (E_RNA) where: Base-Base interactions energy: -217.768 where: short stacking energy: -104.770 Base-Backbone interact. energy: -1.479 local terms energy: -173.652747 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -373.666896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.666896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.666896 (E_RNA) where: Base-Base interactions energy: -200.784 where: short stacking energy: -106.251 Base-Backbone interact. energy: 0.941 local terms energy: -173.823502 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -315.195965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.195965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.195965 (E_RNA) where: Base-Base interactions energy: -161.059 where: short stacking energy: -97.720 Base-Backbone interact. energy: 1.901 local terms energy: -156.037947 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -9.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -269.342027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.342027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.342027 (E_RNA) where: Base-Base interactions energy: -131.783 where: short stacking energy: -77.903 Base-Backbone interact. energy: 0.397 local terms energy: -137.955805 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -753.521264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.521264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.521264 (E_RNA) where: Base-Base interactions energy: -528.970 where: short stacking energy: -203.444 Base-Backbone interact. energy: 1.656 local terms energy: -226.206763 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -49.964 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: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -748.438997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.438997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.438997 (E_RNA) where: Base-Base interactions energy: -524.454 where: short stacking energy: -200.146 Base-Backbone interact. energy: -0.500 local terms energy: -223.484717 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -53.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -720.917311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.917311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.917311 (E_RNA) where: Base-Base interactions energy: -490.982 where: short stacking energy: -192.764 Base-Backbone interact. energy: 0.906 local terms energy: -230.841426 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -53.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -656.255588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.255588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.255588 (E_RNA) where: Base-Base interactions energy: -456.146 where: short stacking energy: -192.655 Base-Backbone interact. energy: 0.007 local terms energy: -200.117189 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -47.274 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: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -531.245034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.245034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.245034 (E_RNA) where: Base-Base interactions energy: -347.595 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.143 local terms energy: -183.506722 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -596.425716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.425716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.425716 (E_RNA) where: Base-Base interactions energy: -397.042 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.963 local terms energy: -198.421391 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -413.573264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.573264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.573264 (E_RNA) where: Base-Base interactions energy: -246.781 where: short stacking energy: -112.803 Base-Backbone interact. energy: 0.317 local terms energy: -167.109386 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -369.701380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.701380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.701380 (E_RNA) where: Base-Base interactions energy: -228.980 where: short stacking energy: -92.573 Base-Backbone interact. energy: -1.057 local terms energy: -139.664112 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -331.934723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.934723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.934723 (E_RNA) where: Base-Base interactions energy: -176.194 where: short stacking energy: -107.140 Base-Backbone interact. energy: -0.428 local terms energy: -155.312272 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -263.388465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.388465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.388465 (E_RNA) where: Base-Base interactions energy: -133.125 where: short stacking energy: -74.098 Base-Backbone interact. energy: -0.454 local terms energy: -129.809057 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -725.005298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.005298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.005298 (E_RNA) where: Base-Base interactions energy: -509.818 where: short stacking energy: -188.085 Base-Backbone interact. energy: 0.833 local terms energy: -216.020275 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -751.161699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.161699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.161699 (E_RNA) where: Base-Base interactions energy: -514.122 where: short stacking energy: -193.708 Base-Backbone interact. energy: -1.979 local terms energy: -235.059789 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -56.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -727.894003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.894003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.894003 (E_RNA) where: Base-Base interactions energy: -501.006 where: short stacking energy: -198.729 Base-Backbone interact. energy: -1.297 local terms energy: -225.590568 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -620.526983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.526983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.526983 (E_RNA) where: Base-Base interactions energy: -408.689 where: short stacking energy: -160.216 Base-Backbone interact. energy: -1.681 local terms energy: -210.157807 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -42.003 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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -528.756682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.756682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.756682 (E_RNA) where: Base-Base interactions energy: -336.886 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.371 local terms energy: -191.499616 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -17.901 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: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -595.783148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.783148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.783148 (E_RNA) where: Base-Base interactions energy: -403.582 where: short stacking energy: -177.848 Base-Backbone interact. energy: -0.772 local terms energy: -191.428464 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -429.949438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.949438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.949438 (E_RNA) where: Base-Base interactions energy: -270.066 where: short stacking energy: -110.073 Base-Backbone interact. energy: -0.025 local terms energy: -159.858486 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -311.522822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.522822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.522822 (E_RNA) where: Base-Base interactions energy: -150.477 where: short stacking energy: -88.066 Base-Backbone interact. energy: -1.391 local terms energy: -159.655088 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -386.006717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.006717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.006717 (E_RNA) where: Base-Base interactions energy: -225.414 where: short stacking energy: -113.540 Base-Backbone interact. energy: -0.629 local terms energy: -159.964103 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -315.967721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.967721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.967721 (E_RNA) where: Base-Base interactions energy: -176.316 where: short stacking energy: -78.430 Base-Backbone interact. energy: -0.841 local terms energy: -138.810728 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -12.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -758.770473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.770473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.770473 (E_RNA) where: Base-Base interactions energy: -521.404 where: short stacking energy: -209.341 Base-Backbone interact. energy: -1.012 local terms energy: -236.354717 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -56.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -769.939552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.939552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.939552 (E_RNA) where: Base-Base interactions energy: -538.736 where: short stacking energy: -198.399 Base-Backbone interact. energy: 1.592 local terms energy: -232.795241 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -32.600 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: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -724.045115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.045115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.045115 (E_RNA) where: Base-Base interactions energy: -508.407 where: short stacking energy: -207.379 Base-Backbone interact. energy: -0.080 local terms energy: -215.558204 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -36.529 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: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -602.021399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.021399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.021399 (E_RNA) where: Base-Base interactions energy: -417.905 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.575 local terms energy: -183.541556 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -647.585359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.585359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.585359 (E_RNA) where: Base-Base interactions energy: -426.911 where: short stacking energy: -179.117 Base-Backbone interact. energy: -1.716 local terms energy: -218.957837 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -478.934828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.934828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.934828 (E_RNA) where: Base-Base interactions energy: -297.218 where: short stacking energy: -144.411 Base-Backbone interact. energy: 1.605 local terms energy: -183.321532 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -317.028956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.028956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.028956 (E_RNA) where: Base-Base interactions energy: -171.240 where: short stacking energy: -83.537 Base-Backbone interact. energy: -0.226 local terms energy: -145.563238 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -433.922769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.922769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.922769 (E_RNA) where: Base-Base interactions energy: -258.882 where: short stacking energy: -116.783 Base-Backbone interact. energy: 1.020 local terms energy: -176.061435 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -349.103015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.103015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.103015 (E_RNA) where: Base-Base interactions energy: -196.584 where: short stacking energy: -84.720 Base-Backbone interact. energy: -1.490 local terms energy: -151.028396 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -26.709 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: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -304.205082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.205082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.205082 (E_RNA) where: Base-Base interactions energy: -164.975 where: short stacking energy: -80.227 Base-Backbone interact. energy: 2.279 local terms energy: -141.508787 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -774.667867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.667867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.667867 (E_RNA) where: Base-Base interactions energy: -540.345 where: short stacking energy: -209.231 Base-Backbone interact. energy: -1.273 local terms energy: -233.050084 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -755.373127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.373127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.373127 (E_RNA) where: Base-Base interactions energy: -527.506 where: short stacking energy: -196.400 Base-Backbone interact. energy: 0.587 local terms energy: -228.454482 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -58.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -707.044059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.044059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.044059 (E_RNA) where: Base-Base interactions energy: -480.883 where: short stacking energy: -192.303 Base-Backbone interact. energy: -0.635 local terms energy: -225.525777 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -31.577 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: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -642.430281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.430281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.430281 (E_RNA) where: Base-Base interactions energy: -452.086 where: short stacking energy: -169.858 Base-Backbone interact. energy: 1.912 local terms energy: -192.256047 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -595.015266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.015266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.015266 (E_RNA) where: Base-Base interactions energy: -401.726 where: short stacking energy: -174.486 Base-Backbone interact. energy: -0.892 local terms energy: -192.397675 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -485.649501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.649501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.649501 (E_RNA) where: Base-Base interactions energy: -306.091 where: short stacking energy: -135.388 Base-Backbone interact. energy: 0.627 local terms energy: -180.185738 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -42.081 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: 119 Temperature: 1.200000 Total energy: -340.597752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.597752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.597752 (E_RNA) where: Base-Base interactions energy: -187.777 where: short stacking energy: -92.988 Base-Backbone interact. energy: 1.593 local terms energy: -154.413245 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -29.508 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: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -457.351624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.351624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.351624 (E_RNA) where: Base-Base interactions energy: -301.636 where: short stacking energy: -110.363 Base-Backbone interact. energy: -3.401 local terms energy: -152.314002 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -347.186664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.186664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.186664 (E_RNA) where: Base-Base interactions energy: -210.474 where: short stacking energy: -99.661 Base-Backbone interact. energy: 9.723 local terms energy: -146.435512 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -8.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -321.058980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.058980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.058980 (E_RNA) where: Base-Base interactions energy: -176.597 where: short stacking energy: -86.266 Base-Backbone interact. energy: 0.673 local terms energy: -145.135571 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -10.352 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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -765.901080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.901080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.901080 (E_RNA) where: Base-Base interactions energy: -550.113 where: short stacking energy: -193.995 Base-Backbone interact. energy: 1.473 local terms energy: -217.261118 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -737.938692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.938692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.938692 (E_RNA) where: Base-Base interactions energy: -511.593 where: short stacking energy: -194.488 Base-Backbone interact. energy: -2.206 local terms energy: -224.140109 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -715.791915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.791915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.791915 (E_RNA) where: Base-Base interactions energy: -493.204 where: short stacking energy: -202.676 Base-Backbone interact. energy: 0.819 local terms energy: -223.407779 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -56.215 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: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -678.208282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.208282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.208282 (E_RNA) where: Base-Base interactions energy: -462.344 where: short stacking energy: -190.884 Base-Backbone interact. energy: -1.070 local terms energy: -214.794230 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -599.756690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.756690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.756690 (E_RNA) where: Base-Base interactions energy: -408.710 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.324 local terms energy: -190.722651 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -544.317991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.317991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.317991 (E_RNA) where: Base-Base interactions energy: -369.794 where: short stacking energy: -138.149 Base-Backbone interact. energy: -0.796 local terms energy: -173.728055 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -472.846799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.846799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.846799 (E_RNA) where: Base-Base interactions energy: -291.894 where: short stacking energy: -128.642 Base-Backbone interact. energy: -1.087 local terms energy: -179.866398 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -315.835532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.835532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.835532 (E_RNA) where: Base-Base interactions energy: -174.505 where: short stacking energy: -99.413 Base-Backbone interact. energy: -0.584 local terms energy: -140.746430 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -11.440 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: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -335.452724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.452724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.452724 (E_RNA) where: Base-Base interactions energy: -201.519 where: short stacking energy: -90.327 Base-Backbone interact. energy: -1.954 local terms energy: -131.979092 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -315.719406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.719406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.719406 (E_RNA) where: Base-Base interactions energy: -172.411 where: short stacking energy: -97.756 Base-Backbone interact. energy: -0.351 local terms energy: -142.957873 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -766.516241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.516241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.516241 (E_RNA) where: Base-Base interactions energy: -536.178 where: short stacking energy: -194.351 Base-Backbone interact. energy: 1.925 local terms energy: -232.262919 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -56.443 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -763.776196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.776196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.776196 (E_RNA) where: Base-Base interactions energy: -536.501 where: short stacking energy: -188.942 Base-Backbone interact. energy: -2.693 local terms energy: -224.582871 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -721.073231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.073231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.073231 (E_RNA) where: Base-Base interactions energy: -494.662 where: short stacking energy: -193.515 Base-Backbone interact. energy: 0.232 local terms energy: -226.642788 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -58.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -623.198707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.198707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.198707 (E_RNA) where: Base-Base interactions energy: -417.306 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.360 local terms energy: -205.532612 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -657.365130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.365130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.365130 (E_RNA) where: Base-Base interactions energy: -442.888 where: short stacking energy: -189.246 Base-Backbone interact. energy: 2.575 local terms energy: -217.052137 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -565.653424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.653424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.653424 (E_RNA) where: Base-Base interactions energy: -367.068 where: short stacking energy: -148.468 Base-Backbone interact. energy: -2.066 local terms energy: -196.519717 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -487.108639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.108639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.108639 (E_RNA) where: Base-Base interactions energy: -312.831 where: short stacking energy: -146.556 Base-Backbone interact. energy: 0.102 local terms energy: -174.379391 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -323.890570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.890570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.890570 (E_RNA) where: Base-Base interactions energy: -180.301 where: short stacking energy: -105.705 Base-Backbone interact. energy: -0.749 local terms energy: -142.840735 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -314.842726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.842726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.842726 (E_RNA) where: Base-Base interactions energy: -164.793 where: short stacking energy: -85.883 Base-Backbone interact. energy: -0.365 local terms energy: -149.684919 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -9.727 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: 121 Temperature: 1.350000 Total energy: -284.076136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.076136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.076136 (E_RNA) where: Base-Base interactions energy: -168.059 where: short stacking energy: -94.306 Base-Backbone interact. energy: 0.523 local terms energy: -116.540543 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: 1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -774.501723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.501723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.501723 (E_RNA) where: Base-Base interactions energy: -567.187 where: short stacking energy: -204.727 Base-Backbone interact. energy: -0.823 local terms energy: -206.491940 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -57.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -750.213113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.213113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.213113 (E_RNA) where: Base-Base interactions energy: -540.698 where: short stacking energy: -189.628 Base-Backbone interact. energy: -2.657 local terms energy: -206.857803 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -712.799910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.799910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.799910 (E_RNA) where: Base-Base interactions energy: -490.772 where: short stacking energy: -189.430 Base-Backbone interact. energy: -1.659 local terms energy: -220.368181 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -618.335681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.335681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.335681 (E_RNA) where: Base-Base interactions energy: -402.143 where: short stacking energy: -178.448 Base-Backbone interact. energy: -0.370 local terms energy: -215.822278 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -54.647 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: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -581.334283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.334283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.334283 (E_RNA) where: Base-Base interactions energy: -387.495 where: short stacking energy: -174.911 Base-Backbone interact. energy: -1.294 local terms energy: -192.544558 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -533.736632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.736632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.736632 (E_RNA) where: Base-Base interactions energy: -346.725 where: short stacking energy: -154.959 Base-Backbone interact. energy: -1.008 local terms energy: -186.003482 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -39.225 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: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -501.525454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.525454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.525454 (E_RNA) where: Base-Base interactions energy: -343.292 where: short stacking energy: -133.192 Base-Backbone interact. energy: -1.662 local terms energy: -156.572350 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -27.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -317.449903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.449903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.449903 (E_RNA) where: Base-Base interactions energy: -167.473 where: short stacking energy: -77.763 Base-Backbone interact. energy: -0.436 local terms energy: -149.540937 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -8.598 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: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -308.608150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.608150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.608150 (E_RNA) where: Base-Base interactions energy: -156.735 where: short stacking energy: -98.791 Base-Backbone interact. energy: 0.806 local terms energy: -152.679117 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -272.886698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.886698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.886698 (E_RNA) where: Base-Base interactions energy: -137.806 where: short stacking energy: -74.273 Base-Backbone interact. energy: -0.872 local terms energy: -134.209289 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: 7.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -764.800967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.800967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.800967 (E_RNA) where: Base-Base interactions energy: -535.072 where: short stacking energy: -197.066 Base-Backbone interact. energy: -2.693 local terms energy: -227.035959 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -61.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -737.383984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.383984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.383984 (E_RNA) where: Base-Base interactions energy: -520.170 where: short stacking energy: -186.295 Base-Backbone interact. energy: 0.180 local terms energy: -217.393606 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -50.891 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: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -699.455085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.455085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.455085 (E_RNA) where: Base-Base interactions energy: -476.566 where: short stacking energy: -186.593 Base-Backbone interact. energy: -0.037 local terms energy: -222.851515 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -53.627 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -630.836984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.836984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.836984 (E_RNA) where: Base-Base interactions energy: -406.572 where: short stacking energy: -182.410 Base-Backbone interact. energy: 0.729 local terms energy: -224.993908 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -586.380255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.380255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.380255 (E_RNA) where: Base-Base interactions energy: -396.149 where: short stacking energy: -160.093 Base-Backbone interact. energy: -2.438 local terms energy: -187.792848 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -43.933 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: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -534.240802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.240802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.240802 (E_RNA) where: Base-Base interactions energy: -345.698 where: short stacking energy: -161.167 Base-Backbone interact. energy: 0.411 local terms energy: -188.953135 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -30.625 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: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -460.778713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.778713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.778713 (E_RNA) where: Base-Base interactions energy: -299.873 where: short stacking energy: -122.239 Base-Backbone interact. energy: -0.583 local terms energy: -160.323091 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -303.093260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.093260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.093260 (E_RNA) where: Base-Base interactions energy: -145.550 where: short stacking energy: -80.525 Base-Backbone interact. energy: -0.150 local terms energy: -157.392755 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: 1.763 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: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -284.622408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.622408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.622408 (E_RNA) where: Base-Base interactions energy: -130.573 where: short stacking energy: -66.289 Base-Backbone interact. energy: -0.222 local terms energy: -153.827628 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -271.795154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.795154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.795154 (E_RNA) where: Base-Base interactions energy: -155.467 where: short stacking energy: -78.985 Base-Backbone interact. energy: -0.542 local terms energy: -115.785497 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -13.047 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -762.111266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.111266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.111266 (E_RNA) where: Base-Base interactions energy: -537.412 where: short stacking energy: -192.475 Base-Backbone interact. energy: -1.506 local terms energy: -223.194019 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -764.677563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.677563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.677563 (E_RNA) where: Base-Base interactions energy: -534.498 where: short stacking energy: -194.799 Base-Backbone interact. energy: -1.079 local terms energy: -229.101073 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -59.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -698.415132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.415132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.415132 (E_RNA) where: Base-Base interactions energy: -486.519 where: short stacking energy: -178.842 Base-Backbone interact. energy: -0.526 local terms energy: -211.370407 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -635.170250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.170250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.170250 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -181.979 Base-Backbone interact. energy: -1.968 local terms energy: -215.792440 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -52.815 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: 124 Temperature: 1.100000 Total energy: -582.386343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.386343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.386343 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.891 local terms energy: -188.000431 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -519.931623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.931623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.931623 (E_RNA) where: Base-Base interactions energy: -341.819 where: short stacking energy: -137.460 Base-Backbone interact. energy: -0.522 local terms energy: -177.590059 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -456.720850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.720850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.720850 (E_RNA) where: Base-Base interactions energy: -287.208 where: short stacking energy: -118.544 Base-Backbone interact. energy: -1.310 local terms energy: -168.202859 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -27.301 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: 124 Temperature: 1.250000 Total energy: -298.183387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.183387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.183387 (E_RNA) where: Base-Base interactions energy: -175.444 where: short stacking energy: -78.835 Base-Backbone interact. energy: -0.703 local terms energy: -122.036848 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: 3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -290.284460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.284460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.284460 (E_RNA) where: Base-Base interactions energy: -145.172 where: short stacking energy: -74.085 Base-Backbone interact. energy: -1.405 local terms energy: -143.707561 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -269.478804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.478804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.478804 (E_RNA) where: Base-Base interactions energy: -132.584 where: short stacking energy: -64.667 Base-Backbone interact. energy: 2.650 local terms energy: -139.544605 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -767.215029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.215029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.215029 (E_RNA) where: Base-Base interactions energy: -554.960 where: short stacking energy: -197.357 Base-Backbone interact. energy: -1.066 local terms energy: -211.189282 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -759.931268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.931268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.931268 (E_RNA) where: Base-Base interactions energy: -536.615 where: short stacking energy: -196.017 Base-Backbone interact. energy: -0.272 local terms energy: -223.044445 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -53.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -680.978286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.978286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.978286 (E_RNA) where: Base-Base interactions energy: -471.552 where: short stacking energy: -184.464 Base-Backbone interact. energy: -1.395 local terms energy: -208.031521 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -608.252444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.252444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.252444 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -186.098 Base-Backbone interact. energy: -0.456 local terms energy: -197.269842 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -595.529388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.529388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.529388 (E_RNA) where: Base-Base interactions energy: -389.469 where: short stacking energy: -155.685 Base-Backbone interact. energy: -1.532 local terms energy: -204.528645 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -45.727 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -524.000955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.000955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.000955 (E_RNA) where: Base-Base interactions energy: -347.799 where: short stacking energy: -150.936 Base-Backbone interact. energy: -1.116 local terms energy: -175.086372 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -498.610374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.610374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.610374 (E_RNA) where: Base-Base interactions energy: -312.495 where: short stacking energy: -150.794 Base-Backbone interact. energy: 3.517 local terms energy: -189.632068 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -301.929767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.929767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.929767 (E_RNA) where: Base-Base interactions energy: -162.163 where: short stacking energy: -99.509 Base-Backbone interact. energy: 1.593 local terms energy: -141.359700 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -279.404433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.404433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.404433 (E_RNA) where: Base-Base interactions energy: -146.535 where: short stacking energy: -66.555 Base-Backbone interact. energy: -1.085 local terms energy: -131.784415 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -261.626684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.626684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.626684 (E_RNA) where: Base-Base interactions energy: -126.014 where: short stacking energy: -65.372 Base-Backbone interact. energy: -0.594 local terms energy: -135.019441 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -775.739162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.739162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.739162 (E_RNA) where: Base-Base interactions energy: -567.649 where: short stacking energy: -191.856 Base-Backbone interact. energy: 2.798 local terms energy: -210.888603 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -743.096076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.096076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.096076 (E_RNA) where: Base-Base interactions energy: -537.082 where: short stacking energy: -209.393 Base-Backbone interact. energy: -1.801 local terms energy: -204.213645 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -55.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -699.703466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.703466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.703466 (E_RNA) where: Base-Base interactions energy: -494.464 where: short stacking energy: -180.732 Base-Backbone interact. energy: 4.546 local terms energy: -209.784967 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -603.644586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.644586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.644586 (E_RNA) where: Base-Base interactions energy: -405.469 where: short stacking energy: -165.646 Base-Backbone interact. energy: -1.307 local terms energy: -196.868107 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -583.825823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.825823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.825823 (E_RNA) where: Base-Base interactions energy: -384.025 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.358 local terms energy: -199.443409 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -47.002 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: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -518.500396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.500396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.500396 (E_RNA) where: Base-Base interactions energy: -339.895 where: short stacking energy: -147.474 Base-Backbone interact. energy: -1.077 local terms energy: -177.528265 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -534.400038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.400038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.400038 (E_RNA) where: Base-Base interactions energy: -337.680 where: short stacking energy: -149.429 Base-Backbone interact. energy: -1.487 local terms energy: -195.232427 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -365.284813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.284813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.284813 (E_RNA) where: Base-Base interactions energy: -190.154 where: short stacking energy: -90.390 Base-Backbone interact. energy: -1.012 local terms energy: -174.118494 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -22.898 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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -330.796774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.796774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.796774 (E_RNA) where: Base-Base interactions energy: -197.750 where: short stacking energy: -83.916 Base-Backbone interact. energy: -2.075 local terms energy: -130.971800 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -4.088 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: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -297.764313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.764313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.764313 (E_RNA) where: Base-Base interactions energy: -154.196 where: short stacking energy: -76.727 Base-Backbone interact. energy: 2.604 local terms energy: -146.171538 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -764.843983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.843983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.843983 (E_RNA) where: Base-Base interactions energy: -535.800 where: short stacking energy: -186.029 Base-Backbone interact. energy: -0.760 local terms energy: -228.283514 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -744.901846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.901846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.901846 (E_RNA) where: Base-Base interactions energy: -516.302 where: short stacking energy: -195.943 Base-Backbone interact. energy: -1.087 local terms energy: -227.512862 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -57.164 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -696.616651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.616651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.616651 (E_RNA) where: Base-Base interactions energy: -479.112 where: short stacking energy: -182.106 Base-Backbone interact. energy: -0.734 local terms energy: -216.771469 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -54.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -627.304470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.304470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.304470 (E_RNA) where: Base-Base interactions energy: -423.600 where: short stacking energy: -178.827 Base-Backbone interact. energy: -0.386 local terms energy: -203.318515 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -47.216 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: 127 Temperature: 1.100000 Total energy: -563.600979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.600979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.600979 (E_RNA) where: Base-Base interactions energy: -376.962 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.795 local terms energy: -185.844459 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -485.571417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.571417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.571417 (E_RNA) where: Base-Base interactions energy: -306.509 where: short stacking energy: -136.101 Base-Backbone interact. energy: 0.537 local terms energy: -179.599251 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -511.929700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.929700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.929700 (E_RNA) where: Base-Base interactions energy: -326.088 where: short stacking energy: -147.520 Base-Backbone interact. energy: -0.250 local terms energy: -185.592023 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -353.101360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.101360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.101360 (E_RNA) where: Base-Base interactions energy: -205.689 where: short stacking energy: -89.853 Base-Backbone interact. energy: -0.943 local terms energy: -146.469351 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -12.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -324.771856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.771856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.771856 (E_RNA) where: Base-Base interactions energy: -182.519 where: short stacking energy: -80.246 Base-Backbone interact. energy: -0.707 local terms energy: -141.545993 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: 1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -318.160528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.160528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.160528 (E_RNA) where: Base-Base interactions energy: -190.819 where: short stacking energy: -77.025 Base-Backbone interact. energy: -0.809 local terms energy: -126.532856 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -4.364 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: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -760.306454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.306454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.306454 (E_RNA) where: Base-Base interactions energy: -537.819 where: short stacking energy: -194.522 Base-Backbone interact. energy: -0.878 local terms energy: -221.609652 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -32.189 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: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -734.162037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.162037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.162037 (E_RNA) where: Base-Base interactions energy: -532.299 where: short stacking energy: -180.074 Base-Backbone interact. energy: -0.722 local terms energy: -201.140730 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -705.512794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.512794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.512794 (E_RNA) where: Base-Base interactions energy: -483.975 where: short stacking energy: -189.760 Base-Backbone interact. energy: 2.892 local terms energy: -224.429142 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -53.486 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: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -635.832639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.832639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.832639 (E_RNA) where: Base-Base interactions energy: -446.303 where: short stacking energy: -181.073 Base-Backbone interact. energy: -0.149 local terms energy: -189.380452 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -570.788250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.788250 (E_RNA) where: Base-Base interactions energy: -379.249 where: short stacking energy: -154.863 Base-Backbone interact. energy: -3.013 local terms energy: -188.527053 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -528.170900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.170900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.170900 (E_RNA) where: Base-Base interactions energy: -335.341 where: short stacking energy: -143.804 Base-Backbone interact. energy: -0.762 local terms energy: -192.068367 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -497.243127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.243127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.243127 (E_RNA) where: Base-Base interactions energy: -319.120 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.604 local terms energy: -177.519758 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -35.847 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: 128 Temperature: 1.250000 Total energy: -354.524840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.524840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.524840 (E_RNA) where: Base-Base interactions energy: -200.589 where: short stacking energy: -110.139 Base-Backbone interact. energy: -1.586 local terms energy: -152.349698 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -14.202 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -340.584648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.584648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.584648 (E_RNA) where: Base-Base interactions energy: -205.231 where: short stacking energy: -100.547 Base-Backbone interact. energy: -0.851 local terms energy: -134.503277 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -10.204 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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -269.716963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.716963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.716963 (E_RNA) where: Base-Base interactions energy: -141.396 where: short stacking energy: -70.460 Base-Backbone interact. energy: 0.303 local terms energy: -128.623467 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -767.531877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.531877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.531877 (E_RNA) where: Base-Base interactions energy: -536.476 where: short stacking energy: -202.445 Base-Backbone interact. energy: -1.259 local terms energy: -229.796847 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -52.739 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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -715.153579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.153579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.153579 (E_RNA) where: Base-Base interactions energy: -496.759 where: short stacking energy: -193.832 Base-Backbone interact. energy: -1.619 local terms energy: -216.775308 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -52.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -697.925313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.925313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.925313 (E_RNA) where: Base-Base interactions energy: -483.454 where: short stacking energy: -184.135 Base-Backbone interact. energy: 0.091 local terms energy: -214.562508 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -35.521 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: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -617.551500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.551500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.551500 (E_RNA) where: Base-Base interactions energy: -424.669 where: short stacking energy: -180.147 Base-Backbone interact. energy: 1.150 local terms energy: -194.031969 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -599.761264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.761264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.761264 (E_RNA) where: Base-Base interactions energy: -389.988 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.200 local terms energy: -209.573727 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -28.254 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: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -528.402816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.402816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.402816 (E_RNA) where: Base-Base interactions energy: -329.026 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.901 local terms energy: -198.475652 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -500.646759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.646759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.646759 (E_RNA) where: Base-Base interactions energy: -347.610 where: short stacking energy: -143.865 Base-Backbone interact. energy: -1.444 local terms energy: -151.592562 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -320.767317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.767317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.767317 (E_RNA) where: Base-Base interactions energy: -169.491 where: short stacking energy: -66.303 Base-Backbone interact. energy: -1.901 local terms energy: -149.375171 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -15.425 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: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -312.320401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.320401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.320401 (E_RNA) where: Base-Base interactions energy: -163.315 where: short stacking energy: -69.509 Base-Backbone interact. energy: -0.056 local terms energy: -148.950269 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -10.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -269.809942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.809942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.809942 (E_RNA) where: Base-Base interactions energy: -135.885 where: short stacking energy: -72.712 Base-Backbone interact. energy: -0.760 local terms energy: -133.165541 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -743.251410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.251410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.251410 (E_RNA) where: Base-Base interactions energy: -515.902 where: short stacking energy: -160.198 Base-Backbone interact. energy: -2.033 local terms energy: -225.316659 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -49.294 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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -760.653765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.653765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.653765 (E_RNA) where: Base-Base interactions energy: -536.912 where: short stacking energy: -190.901 Base-Backbone interact. energy: 2.028 local terms energy: -225.770224 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -712.389835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.389835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.389835 (E_RNA) where: Base-Base interactions energy: -520.031 where: short stacking energy: -173.964 Base-Backbone interact. energy: -1.782 local terms energy: -190.577091 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -621.206290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.206290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.206290 (E_RNA) where: Base-Base interactions energy: -409.926 where: short stacking energy: -172.675 Base-Backbone interact. energy: -0.732 local terms energy: -210.547676 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -531.379717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.379717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.379717 (E_RNA) where: Base-Base interactions energy: -352.817 where: short stacking energy: -134.157 Base-Backbone interact. energy: 1.157 local terms energy: -179.720001 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -581.344072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.344072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.344072 (E_RNA) where: Base-Base interactions energy: -370.612 where: short stacking energy: -148.315 Base-Backbone interact. energy: -1.245 local terms energy: -209.487338 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -502.460290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.460290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.460290 (E_RNA) where: Base-Base interactions energy: -331.418 where: short stacking energy: -148.267 Base-Backbone interact. energy: 0.155 local terms energy: -171.197371 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -29.586 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: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -304.656950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.656950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.656950 (E_RNA) where: Base-Base interactions energy: -146.092 where: short stacking energy: -89.166 Base-Backbone interact. energy: 3.186 local terms energy: -161.750128 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -370.132423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.132423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.132423 (E_RNA) where: Base-Base interactions energy: -224.212 where: short stacking energy: -102.261 Base-Backbone interact. energy: 0.153 local terms energy: -146.073510 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -13.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -261.078243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.078243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.078243 (E_RNA) where: Base-Base interactions energy: -132.768 where: short stacking energy: -67.851 Base-Backbone interact. energy: -0.471 local terms energy: -127.839378 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: 3.772 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: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -735.663280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.663280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.663280 (E_RNA) where: Base-Base interactions energy: -519.288 where: short stacking energy: -195.318 Base-Backbone interact. energy: -0.792 local terms energy: -215.583094 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -748.689991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.689991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.689991 (E_RNA) where: Base-Base interactions energy: -529.364 where: short stacking energy: -199.560 Base-Backbone interact. energy: -1.407 local terms energy: -217.918551 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -738.984466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.984466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.984466 (E_RNA) where: Base-Base interactions energy: -514.995 where: short stacking energy: -195.167 Base-Backbone interact. energy: -1.719 local terms energy: -222.270092 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -50.550 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: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -637.908363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.908363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.908363 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -193.418 Base-Backbone interact. energy: -1.159 local terms energy: -207.961507 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -561.478557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.478557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.478557 (E_RNA) where: Base-Base interactions energy: -371.240 where: short stacking energy: -178.825 Base-Backbone interact. energy: -0.577 local terms energy: -189.661638 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -572.811975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.811975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811975 (E_RNA) where: Base-Base interactions energy: -383.766 where: short stacking energy: -154.606 Base-Backbone interact. energy: 1.245 local terms energy: -190.290806 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -505.850722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.850722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.850722 (E_RNA) where: Base-Base interactions energy: -334.936 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.614 local terms energy: -170.300766 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -29.309 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: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -393.824095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.824095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.824095 (E_RNA) where: Base-Base interactions energy: -235.589 where: short stacking energy: -92.734 Base-Backbone interact. energy: -0.507 local terms energy: -157.727625 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -302.307115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.307115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.307115 (E_RNA) where: Base-Base interactions energy: -154.692 where: short stacking energy: -71.831 Base-Backbone interact. energy: -0.589 local terms energy: -147.025920 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -7.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -262.269325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.269325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.269325 (E_RNA) where: Base-Base interactions energy: -133.936 where: short stacking energy: -73.944 Base-Backbone interact. energy: 0.926 local terms energy: -129.259427 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.572 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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -774.912636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.912636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.912636 (E_RNA) where: Base-Base interactions energy: -559.512 where: short stacking energy: -205.168 Base-Backbone interact. energy: -1.430 local terms energy: -213.970226 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -55.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -736.050139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.050139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.050139 (E_RNA) where: Base-Base interactions energy: -509.757 where: short stacking energy: -198.647 Base-Backbone interact. energy: -2.673 local terms energy: -223.619739 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -715.467552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.467552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.467552 (E_RNA) where: Base-Base interactions energy: -497.135 where: short stacking energy: -193.806 Base-Backbone interact. energy: -0.477 local terms energy: -217.855910 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -632.311926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.311926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.311926 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -182.283 Base-Backbone interact. energy: -1.588 local terms energy: -208.491900 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -607.504518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.504518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.504518 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -165.131 Base-Backbone interact. energy: 0.087 local terms energy: -204.126719 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -541.993259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.993259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.993259 (E_RNA) where: Base-Base interactions energy: -337.216 where: short stacking energy: -147.227 Base-Backbone interact. energy: -0.537 local terms energy: -204.240171 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -489.004480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.004480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.004480 (E_RNA) where: Base-Base interactions energy: -317.095 where: short stacking energy: -139.839 Base-Backbone interact. energy: 0.867 local terms energy: -172.776905 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -361.452907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.452907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.452907 (E_RNA) where: Base-Base interactions energy: -201.355 where: short stacking energy: -93.868 Base-Backbone interact. energy: -0.478 local terms energy: -159.620403 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -323.669224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.669224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.669224 (E_RNA) where: Base-Base interactions energy: -159.325 where: short stacking energy: -91.493 Base-Backbone interact. energy: -1.489 local terms energy: -162.855478 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -27.754 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: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -289.753726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.753726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.753726 (E_RNA) where: Base-Base interactions energy: -137.219 where: short stacking energy: -73.533 Base-Backbone interact. energy: -1.642 local terms energy: -150.893035 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -775.691023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.691023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.691023 (E_RNA) where: Base-Base interactions energy: -550.581 where: short stacking energy: -204.971 Base-Backbone interact. energy: 3.621 local terms energy: -228.730696 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -54.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -731.489625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.489625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.489625 (E_RNA) where: Base-Base interactions energy: -521.801 where: short stacking energy: -196.150 Base-Backbone interact. energy: -1.614 local terms energy: -208.075083 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -715.001868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.001868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.001868 (E_RNA) where: Base-Base interactions energy: -499.761 where: short stacking energy: -179.044 Base-Backbone interact. energy: -0.167 local terms energy: -215.073410 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -49.302 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -633.049178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.049178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.049178 (E_RNA) where: Base-Base interactions energy: -413.368 where: short stacking energy: -190.237 Base-Backbone interact. energy: 1.563 local terms energy: -221.244425 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -552.151671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.151671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.151671 (E_RNA) where: Base-Base interactions energy: -354.858 where: short stacking energy: -146.333 Base-Backbone interact. energy: -1.022 local terms energy: -196.271534 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -532.255592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.255592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.255592 (E_RNA) where: Base-Base interactions energy: -343.817 where: short stacking energy: -144.661 Base-Backbone interact. energy: 0.257 local terms energy: -188.695624 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -31.664 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: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -508.116494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.116494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.116494 (E_RNA) where: Base-Base interactions energy: -335.957 where: short stacking energy: -138.670 Base-Backbone interact. energy: -1.091 local terms energy: -171.068759 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -419.943940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.943940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.943940 (E_RNA) where: Base-Base interactions energy: -262.635 where: short stacking energy: -120.461 Base-Backbone interact. energy: 0.281 local terms energy: -157.589962 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -18.334 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: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -291.982018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.982018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.982018 (E_RNA) where: Base-Base interactions energy: -149.646 where: short stacking energy: -85.855 Base-Backbone interact. energy: -0.743 local terms energy: -141.592730 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -273.876960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.876960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.876960 (E_RNA) where: Base-Base interactions energy: -123.567 where: short stacking energy: -65.324 Base-Backbone interact. energy: 2.373 local terms energy: -152.683130 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -26.671 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: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -742.532928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.532928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.532928 (E_RNA) where: Base-Base interactions energy: -528.024 where: short stacking energy: -203.050 Base-Backbone interact. energy: -0.733 local terms energy: -213.775336 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -46.420 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: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -736.924882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.924882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.924882 (E_RNA) where: Base-Base interactions energy: -538.362 where: short stacking energy: -201.996 Base-Backbone interact. energy: 1.335 local terms energy: -199.897159 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -46.466 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: 134 Temperature: 1.000000 Total energy: -722.923325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.923325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.923325 (E_RNA) where: Base-Base interactions energy: -519.933 where: short stacking energy: -201.739 Base-Backbone interact. energy: -1.197 local terms energy: -201.793043 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -603.498377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.498377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.498377 (E_RNA) where: Base-Base interactions energy: -405.970 where: short stacking energy: -180.202 Base-Backbone interact. energy: -0.267 local terms energy: -197.262221 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -48.468 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: 134 Temperature: 1.100000 Total energy: -582.182354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.182354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.182354 (E_RNA) where: Base-Base interactions energy: -370.011 where: short stacking energy: -171.205 Base-Backbone interact. energy: -1.319 local terms energy: -210.852296 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -511.461009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.461009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.461009 (E_RNA) where: Base-Base interactions energy: -340.785 where: short stacking energy: -151.393 Base-Backbone interact. energy: -0.467 local terms energy: -170.209319 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -18.664 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: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -553.713828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.713828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.713828 (E_RNA) where: Base-Base interactions energy: -371.499 where: short stacking energy: -166.727 Base-Backbone interact. energy: -1.907 local terms energy: -180.307802 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -32.415 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: 134 Temperature: 1.250000 Total energy: -428.645847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.645847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.645847 (E_RNA) where: Base-Base interactions energy: -270.786 where: short stacking energy: -132.279 Base-Backbone interact. energy: -0.305 local terms energy: -157.555075 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -284.824166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.824166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.824166 (E_RNA) where: Base-Base interactions energy: -147.087 where: short stacking energy: -88.630 Base-Backbone interact. energy: -0.341 local terms energy: -137.395906 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -258.983561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.983561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.983561 (E_RNA) where: Base-Base interactions energy: -112.374 where: short stacking energy: -60.560 Base-Backbone interact. energy: -0.987 local terms energy: -145.622371 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -27.095 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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -730.235897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.235897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.235897 (E_RNA) where: Base-Base interactions energy: -500.953 where: short stacking energy: -199.796 Base-Backbone interact. energy: 2.739 local terms energy: -232.021943 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -725.375244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.375244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.375244 (E_RNA) where: Base-Base interactions energy: -512.336 where: short stacking energy: -179.615 Base-Backbone interact. energy: -1.379 local terms energy: -211.660283 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -53.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -720.595995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.595995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.595995 (E_RNA) where: Base-Base interactions energy: -498.511 where: short stacking energy: -178.339 Base-Backbone interact. energy: -1.820 local terms energy: -220.264480 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -45.340 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -629.749280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.749280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.749280 (E_RNA) where: Base-Base interactions energy: -436.380 where: short stacking energy: -177.336 Base-Backbone interact. energy: 3.269 local terms energy: -196.638423 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -604.603934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.603934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.603934 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -171.995 Base-Backbone interact. energy: 0.353 local terms energy: -195.847143 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -595.675638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.675638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675638 (E_RNA) where: Base-Base interactions energy: -406.218 where: short stacking energy: -173.959 Base-Backbone interact. energy: -1.679 local terms energy: -187.778666 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -39.436 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: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -499.487342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.487342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.487342 (E_RNA) where: Base-Base interactions energy: -311.022 where: short stacking energy: -130.719 Base-Backbone interact. energy: 1.943 local terms energy: -190.408337 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -28.811 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: 135 Temperature: 1.250000 Total energy: -437.651640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.651640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.651640 (E_RNA) where: Base-Base interactions energy: -282.764 where: short stacking energy: -113.991 Base-Backbone interact. energy: 1.856 local terms energy: -156.743618 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -287.299139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.299139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.299139 (E_RNA) where: Base-Base interactions energy: -150.875 where: short stacking energy: -80.009 Base-Backbone interact. energy: 0.491 local terms energy: -136.914696 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -11.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -270.724778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.724778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.724778 (E_RNA) where: Base-Base interactions energy: -126.515 where: short stacking energy: -69.289 Base-Backbone interact. energy: -0.532 local terms energy: -143.678214 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -761.355110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.355110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.355110 (E_RNA) where: Base-Base interactions energy: -535.862 where: short stacking energy: -198.834 Base-Backbone interact. energy: -1.468 local terms energy: -224.024622 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -55.674 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: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -735.572053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.572053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.572053 (E_RNA) where: Base-Base interactions energy: -526.070 where: short stacking energy: -196.896 Base-Backbone interact. energy: 0.826 local terms energy: -210.328513 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -45.977 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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -731.165713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.165713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.165713 (E_RNA) where: Base-Base interactions energy: -511.982 where: short stacking energy: -192.123 Base-Backbone interact. energy: -1.158 local terms energy: -218.025409 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -646.938623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.938623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.938623 (E_RNA) where: Base-Base interactions energy: -418.602 where: short stacking energy: -177.204 Base-Backbone interact. energy: -2.369 local terms energy: -225.968146 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -47.723 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: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -607.275811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.275811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.275811 (E_RNA) where: Base-Base interactions energy: -397.440 where: short stacking energy: -163.482 Base-Backbone interact. energy: -1.099 local terms energy: -208.736214 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -576.479945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.479945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.479945 (E_RNA) where: Base-Base interactions energy: -369.814 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.785 local terms energy: -205.881147 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -43.643 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: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -468.794660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.794660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.794660 (E_RNA) where: Base-Base interactions energy: -283.537 where: short stacking energy: -131.145 Base-Backbone interact. energy: -0.703 local terms energy: -184.554925 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -473.196174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.196174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.196174 (E_RNA) where: Base-Base interactions energy: -297.908 where: short stacking energy: -129.923 Base-Backbone interact. energy: 0.488 local terms energy: -175.776830 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -278.331367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.331367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.331367 (E_RNA) where: Base-Base interactions energy: -131.979 where: short stacking energy: -72.419 Base-Backbone interact. energy: 1.246 local terms energy: -147.598911 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -264.191869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.191869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.191869 (E_RNA) where: Base-Base interactions energy: -120.414 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.605 local terms energy: -143.172695 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.103 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: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -779.060042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.060042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.060042 (E_RNA) where: Base-Base interactions energy: -545.495 where: short stacking energy: -212.533 Base-Backbone interact. energy: -1.097 local terms energy: -232.467971 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -28.011 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: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -730.949629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.949629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.949629 (E_RNA) where: Base-Base interactions energy: -521.180 where: short stacking energy: -187.558 Base-Backbone interact. energy: -3.520 local terms energy: -206.248846 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -713.672157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.672157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.672157 (E_RNA) where: Base-Base interactions energy: -503.047 where: short stacking energy: -197.961 Base-Backbone interact. energy: -1.810 local terms energy: -208.815732 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -660.772155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.772155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.772155 (E_RNA) where: Base-Base interactions energy: -447.436 where: short stacking energy: -183.912 Base-Backbone interact. energy: -0.546 local terms energy: -212.790025 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -49.554 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: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -666.391696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.391696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.391696 (E_RNA) where: Base-Base interactions energy: -450.757 where: short stacking energy: -174.955 Base-Backbone interact. energy: 1.736 local terms energy: -217.370673 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -56.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -558.257719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.257719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.257719 (E_RNA) where: Base-Base interactions energy: -374.513 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.316 local terms energy: -183.428755 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -489.684650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.684650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.684650 (E_RNA) where: Base-Base interactions energy: -321.855 where: short stacking energy: -140.737 Base-Backbone interact. energy: -1.131 local terms energy: -166.699522 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -431.763539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.763539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.763539 (E_RNA) where: Base-Base interactions energy: -270.522 where: short stacking energy: -119.135 Base-Backbone interact. energy: 0.770 local terms energy: -162.011145 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -297.632856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.632856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.632856 (E_RNA) where: Base-Base interactions energy: -149.559 where: short stacking energy: -84.472 Base-Backbone interact. energy: -0.417 local terms energy: -147.656631 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -5.626 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: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -291.879297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.879297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.879297 (E_RNA) where: Base-Base interactions energy: -158.598 where: short stacking energy: -83.547 Base-Backbone interact. energy: 1.041 local terms energy: -134.322234 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -759.551255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.551255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.551255 (E_RNA) where: Base-Base interactions energy: -537.264 where: short stacking energy: -207.302 Base-Backbone interact. energy: -1.268 local terms energy: -221.018805 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -59.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -717.575545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.575545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.575545 (E_RNA) where: Base-Base interactions energy: -519.433 where: short stacking energy: -189.724 Base-Backbone interact. energy: 0.243 local terms energy: -198.385603 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -705.703703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.703703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.703703 (E_RNA) where: Base-Base interactions energy: -493.901 where: short stacking energy: -196.218 Base-Backbone interact. energy: 0.239 local terms energy: -212.041635 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -656.049015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.049015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.049015 (E_RNA) where: Base-Base interactions energy: -452.203 where: short stacking energy: -196.991 Base-Backbone interact. energy: -1.975 local terms energy: -201.871088 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -24.242 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: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -665.701054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.701054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.701054 (E_RNA) where: Base-Base interactions energy: -465.890 where: short stacking energy: -171.845 Base-Backbone interact. energy: -1.686 local terms energy: -198.124806 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -559.333653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.333653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.333653 (E_RNA) where: Base-Base interactions energy: -375.500 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.342 local terms energy: -183.492273 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -39.478 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: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -433.460383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.460383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.460383 (E_RNA) where: Base-Base interactions energy: -272.357 where: short stacking energy: -109.805 Base-Backbone interact. energy: -1.240 local terms energy: -159.863594 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -467.425437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.425437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.425437 (E_RNA) where: Base-Base interactions energy: -280.685 where: short stacking energy: -134.861 Base-Backbone interact. energy: -0.680 local terms energy: -186.060233 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -307.466820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.466820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.466820 (E_RNA) where: Base-Base interactions energy: -167.132 where: short stacking energy: -70.836 Base-Backbone interact. energy: -1.425 local terms energy: -138.909569 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: 1.165 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: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -291.606023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.606023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.606023 (E_RNA) where: Base-Base interactions energy: -151.876 where: short stacking energy: -85.083 Base-Backbone interact. energy: -0.425 local terms energy: -139.304959 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -754.957478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.957478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.957478 (E_RNA) where: Base-Base interactions energy: -531.105 where: short stacking energy: -197.842 Base-Backbone interact. energy: -1.147 local terms energy: -222.705315 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -719.855306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.855306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.855306 (E_RNA) where: Base-Base interactions energy: -516.736 where: short stacking energy: -181.800 Base-Backbone interact. energy: -1.567 local terms energy: -201.552824 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -717.333043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.333043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.333043 (E_RNA) where: Base-Base interactions energy: -508.692 where: short stacking energy: -203.558 Base-Backbone interact. energy: 5.042 local terms energy: -213.683320 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -644.306814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.306814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.306814 (E_RNA) where: Base-Base interactions energy: -434.408 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.935 local terms energy: -208.963575 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -611.124895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.124895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.124895 (E_RNA) where: Base-Base interactions energy: -408.383 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.530 local terms energy: -202.211919 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -547.604122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.604122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.604122 (E_RNA) where: Base-Base interactions energy: -374.080 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.458 local terms energy: -173.065972 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -25.712 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: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -457.844620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.844620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.844620 (E_RNA) where: Base-Base interactions energy: -266.186 where: short stacking energy: -115.112 Base-Backbone interact. energy: -2.399 local terms energy: -189.260068 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -494.723480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.723480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.723480 (E_RNA) where: Base-Base interactions energy: -343.038 where: short stacking energy: -143.927 Base-Backbone interact. energy: 0.608 local terms energy: -152.294325 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -297.139638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.139638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.139638 (E_RNA) where: Base-Base interactions energy: -143.889 where: short stacking energy: -71.908 Base-Backbone interact. energy: 0.492 local terms energy: -153.742850 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -271.816233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.816233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.816233 (E_RNA) where: Base-Base interactions energy: -121.018 where: short stacking energy: -63.982 Base-Backbone interact. energy: -0.867 local terms energy: -149.931212 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -760.959396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.959396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.959396 (E_RNA) where: Base-Base interactions energy: -525.095 where: short stacking energy: -203.222 Base-Backbone interact. energy: -0.217 local terms energy: -235.647527 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -733.070902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.070902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.070902 (E_RNA) where: Base-Base interactions energy: -520.193 where: short stacking energy: -200.646 Base-Backbone interact. energy: -2.440 local terms energy: -210.437779 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -704.821029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.821029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.821029 (E_RNA) where: Base-Base interactions energy: -509.817 where: short stacking energy: -196.346 Base-Backbone interact. energy: 0.138 local terms energy: -195.142418 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -24.873 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: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -650.442490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.442490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.442490 (E_RNA) where: Base-Base interactions energy: -440.062 where: short stacking energy: -175.216 Base-Backbone interact. energy: -0.979 local terms energy: -209.401080 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -54.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -612.557950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.557950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.557950 (E_RNA) where: Base-Base interactions energy: -405.596 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.848 local terms energy: -206.114761 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -50.621 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: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -584.812403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.812403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812403 (E_RNA) where: Base-Base interactions energy: -388.581 where: short stacking energy: -166.263 Base-Backbone interact. energy: -1.796 local terms energy: -194.435379 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -40.415 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: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -536.719148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.719148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.719148 (E_RNA) where: Base-Base interactions energy: -347.449 where: short stacking energy: -161.567 Base-Backbone interact. energy: 2.436 local terms energy: -191.705922 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -372.940058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.940058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.940058 (E_RNA) where: Base-Base interactions energy: -226.947 where: short stacking energy: -105.768 Base-Backbone interact. energy: -0.664 local terms energy: -145.329222 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -11.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -277.608400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.608400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.608400 (E_RNA) where: Base-Base interactions energy: -151.670 where: short stacking energy: -74.291 Base-Backbone interact. energy: -1.163 local terms energy: -124.775626 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -11.121 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: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -265.675480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.675480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.675480 (E_RNA) where: Base-Base interactions energy: -129.511 where: short stacking energy: -70.184 Base-Backbone interact. energy: -0.953 local terms energy: -135.211480 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -14.060 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: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -761.208452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.208452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.208452 (E_RNA) where: Base-Base interactions energy: -538.530 where: short stacking energy: -200.252 Base-Backbone interact. energy: -3.098 local terms energy: -219.581370 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -55.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -725.270809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.270809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.270809 (E_RNA) where: Base-Base interactions energy: -510.252 where: short stacking energy: -192.923 Base-Backbone interact. energy: 0.772 local terms energy: -215.791264 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -28.422 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: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -739.709580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.709580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.709580 (E_RNA) where: Base-Base interactions energy: -520.448 where: short stacking energy: -173.935 Base-Backbone interact. energy: -1.707 local terms energy: -217.555058 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -43.427 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: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -643.891410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.891410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.891410 (E_RNA) where: Base-Base interactions energy: -442.376 where: short stacking energy: -184.613 Base-Backbone interact. energy: -1.493 local terms energy: -200.022862 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -24.870 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: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -609.398807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.398807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.398807 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.793 local terms energy: -186.015296 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -535.751971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.751971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.751971 (E_RNA) where: Base-Base interactions energy: -348.748 where: short stacking energy: -152.501 Base-Backbone interact. energy: -2.162 local terms energy: -184.841454 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -34.693 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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -552.937968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.937968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.937968 (E_RNA) where: Base-Base interactions energy: -361.512 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.757 local terms energy: -190.668817 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -389.175687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.175687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.175687 (E_RNA) where: Base-Base interactions energy: -235.321 where: short stacking energy: -93.654 Base-Backbone interact. energy: -1.452 local terms energy: -152.402939 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -271.909205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.909205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.909205 (E_RNA) where: Base-Base interactions energy: -139.159 where: short stacking energy: -80.808 Base-Backbone interact. energy: 2.367 local terms energy: -135.117910 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -5.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -259.238876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.238876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.238876 (E_RNA) where: Base-Base interactions energy: -137.174 where: short stacking energy: -61.817 Base-Backbone interact. energy: -1.532 local terms energy: -120.533056 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: 1.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -758.868994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.868994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.868994 (E_RNA) where: Base-Base interactions energy: -527.754 where: short stacking energy: -203.402 Base-Backbone interact. energy: -1.703 local terms energy: -229.411639 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -710.845611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.845611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.845611 (E_RNA) where: Base-Base interactions energy: -494.383 where: short stacking energy: -184.555 Base-Backbone interact. energy: -1.598 local terms energy: -214.864554 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -41.497 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: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -752.251205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.251205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.251205 (E_RNA) where: Base-Base interactions energy: -533.629 where: short stacking energy: -202.601 Base-Backbone interact. energy: -1.453 local terms energy: -217.169443 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -57.335 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: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -657.668842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.668842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.668842 (E_RNA) where: Base-Base interactions energy: -444.803 where: short stacking energy: -188.071 Base-Backbone interact. energy: -0.481 local terms energy: -212.384495 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -561.657713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.657713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.657713 (E_RNA) where: Base-Base interactions energy: -363.135 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.661 local terms energy: -197.860862 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -33.495 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: 142 Temperature: 1.150000 Total energy: -606.055416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.055416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.055416 (E_RNA) where: Base-Base interactions energy: -415.971 where: short stacking energy: -171.365 Base-Backbone interact. energy: 1.032 local terms energy: -191.116661 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -523.509149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.509149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.509149 (E_RNA) where: Base-Base interactions energy: -371.689 where: short stacking energy: -139.262 Base-Backbone interact. energy: 1.973 local terms energy: -153.793288 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -398.276320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.276320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.276320 (E_RNA) where: Base-Base interactions energy: -238.194 where: short stacking energy: -106.900 Base-Backbone interact. energy: -0.249 local terms energy: -159.832449 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -278.485308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.485308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.485308 (E_RNA) where: Base-Base interactions energy: -131.746 where: short stacking energy: -65.529 Base-Backbone interact. energy: -0.121 local terms energy: -146.618315 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -34.176 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: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -252.900874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.900874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.900874 (E_RNA) where: Base-Base interactions energy: -126.750 where: short stacking energy: -78.027 Base-Backbone interact. energy: 1.527 local terms energy: -127.677039 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -769.249644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.249644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.249644 (E_RNA) where: Base-Base interactions energy: -544.693 where: short stacking energy: -210.086 Base-Backbone interact. energy: 0.767 local terms energy: -225.323422 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -772.733276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.733276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.733276 (E_RNA) where: Base-Base interactions energy: -547.557 where: short stacking energy: -201.388 Base-Backbone interact. energy: -0.587 local terms energy: -224.590071 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -59.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -704.155787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.155787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.155787 (E_RNA) where: Base-Base interactions energy: -492.606 where: short stacking energy: -175.586 Base-Backbone interact. energy: -2.606 local terms energy: -208.943859 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -638.751986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.751986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.751986 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -170.079 Base-Backbone interact. energy: 0.744 local terms energy: -213.674098 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -45.768 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: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -603.069210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.069210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.069210 (E_RNA) where: Base-Base interactions energy: -396.542 where: short stacking energy: -178.020 Base-Backbone interact. energy: 2.132 local terms energy: -208.658971 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -636.108534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.108534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.108534 (E_RNA) where: Base-Base interactions energy: -427.853 where: short stacking energy: -195.516 Base-Backbone interact. energy: -0.517 local terms energy: -207.737768 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -58.345 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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -530.388145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.388145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.388145 (E_RNA) where: Base-Base interactions energy: -358.071 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.639 local terms energy: -171.677514 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -28.047 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: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -411.722097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.722097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.722097 (E_RNA) where: Base-Base interactions energy: -241.395 where: short stacking energy: -103.907 Base-Backbone interact. energy: -1.188 local terms energy: -169.138788 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -290.982374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.982374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.982374 (E_RNA) where: Base-Base interactions energy: -147.995 where: short stacking energy: -90.097 Base-Backbone interact. energy: -2.146 local terms energy: -140.841294 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -3.071 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: 143 Temperature: 1.350000 Total energy: -186.786859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.786859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.786859 (E_RNA) where: Base-Base interactions energy: -63.284 where: short stacking energy: -60.633 Base-Backbone interact. energy: -1.027 local terms energy: -122.475337 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -21.443 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: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -776.624607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.624607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.624607 (E_RNA) where: Base-Base interactions energy: -545.291 where: short stacking energy: -207.966 Base-Backbone interact. energy: -1.219 local terms energy: -230.114323 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -56.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -750.189187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.189187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.189187 (E_RNA) where: Base-Base interactions energy: -531.997 where: short stacking energy: -196.949 Base-Backbone interact. energy: -1.735 local terms energy: -216.457710 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -54.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -710.297579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.297579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.297579 (E_RNA) where: Base-Base interactions energy: -519.103 where: short stacking energy: -172.182 Base-Backbone interact. energy: 0.154 local terms energy: -191.349036 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -656.972939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.972939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.972939 (E_RNA) where: Base-Base interactions energy: -456.298 where: short stacking energy: -170.915 Base-Backbone interact. energy: 1.378 local terms energy: -202.052348 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -59.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -614.453639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.453639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.453639 (E_RNA) where: Base-Base interactions energy: -418.767 where: short stacking energy: -193.056 Base-Backbone interact. energy: -0.685 local terms energy: -195.002373 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.407 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: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -610.090879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.090879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.090879 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.791 local terms energy: -210.595280 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -412.513750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.513750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.513750 (E_RNA) where: Base-Base interactions energy: -265.129 where: short stacking energy: -118.640 Base-Backbone interact. energy: 0.714 local terms energy: -148.098783 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -480.554893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.554893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.554893 (E_RNA) where: Base-Base interactions energy: -323.874 where: short stacking energy: -129.396 Base-Backbone interact. energy: 1.809 local terms energy: -158.489745 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -293.115404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.115404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.115404 (E_RNA) where: Base-Base interactions energy: -168.825 where: short stacking energy: -86.087 Base-Backbone interact. energy: -0.615 local terms energy: -123.674759 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -7.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -194.368190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.368190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.368190 (E_RNA) where: Base-Base interactions energy: -71.205 where: short stacking energy: -57.200 Base-Backbone interact. energy: -1.297 local terms energy: -121.866214 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: 8.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -785.419696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.419696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.419696 (E_RNA) where: Base-Base interactions energy: -556.535 where: short stacking energy: -200.399 Base-Backbone interact. energy: -1.012 local terms energy: -227.872809 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -757.381319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.381319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.381319 (E_RNA) where: Base-Base interactions energy: -554.987 where: short stacking energy: -201.963 Base-Backbone interact. energy: -2.462 local terms energy: -199.932331 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -740.525227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.525227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.525227 (E_RNA) where: Base-Base interactions energy: -518.953 where: short stacking energy: -203.528 Base-Backbone interact. energy: -1.777 local terms energy: -219.795482 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -58.719 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: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -609.903806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.903806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.903806 (E_RNA) where: Base-Base interactions energy: -404.566 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.756 local terms energy: -204.582384 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -638.191311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.191311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.191311 (E_RNA) where: Base-Base interactions energy: -432.309 where: short stacking energy: -174.426 Base-Backbone interact. energy: 1.331 local terms energy: -207.213489 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -24.952 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: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -610.371694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.371694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.371694 (E_RNA) where: Base-Base interactions energy: -402.926 where: short stacking energy: -176.683 Base-Backbone interact. energy: -1.570 local terms energy: -205.875723 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -418.654990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.654990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.654990 (E_RNA) where: Base-Base interactions energy: -268.090 where: short stacking energy: -109.992 Base-Backbone interact. energy: 1.813 local terms energy: -152.377757 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -23.902 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: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -467.118026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.118026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.118026 (E_RNA) where: Base-Base interactions energy: -310.160 where: short stacking energy: -131.295 Base-Backbone interact. energy: 3.819 local terms energy: -160.776626 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -282.508588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.508588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.508588 (E_RNA) where: Base-Base interactions energy: -145.426 where: short stacking energy: -82.306 Base-Backbone interact. energy: -1.632 local terms energy: -135.450426 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -203.781604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.781604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.781604 (E_RNA) where: Base-Base interactions energy: -75.620 where: short stacking energy: -50.574 Base-Backbone interact. energy: 0.930 local terms energy: -129.091788 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -23.142 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: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -770.174753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.174753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.174753 (E_RNA) where: Base-Base interactions energy: -546.156 where: short stacking energy: -214.356 Base-Backbone interact. energy: -1.439 local terms energy: -222.579997 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -56.066 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: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -723.775903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.775903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.775903 (E_RNA) where: Base-Base interactions energy: -502.581 where: short stacking energy: -182.441 Base-Backbone interact. energy: -1.579 local terms energy: -219.615358 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -736.446732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.446732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.446732 (E_RNA) where: Base-Base interactions energy: -520.359 where: short stacking energy: -190.121 Base-Backbone interact. energy: -2.007 local terms energy: -214.080783 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -55.641 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -591.962355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.962355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.962355 (E_RNA) where: Base-Base interactions energy: -400.029 where: short stacking energy: -163.917 Base-Backbone interact. energy: 0.989 local terms energy: -192.922842 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -638.568963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.568963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.568963 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -177.864 Base-Backbone interact. energy: -0.572 local terms energy: -216.199958 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -48.267 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: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -612.768867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.768867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.768867 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -164.132 Base-Backbone interact. energy: 0.819 local terms energy: -196.407140 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -43.875 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: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -454.282554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.282554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.282554 (E_RNA) where: Base-Base interactions energy: -294.710 where: short stacking energy: -127.030 Base-Backbone interact. energy: 1.432 local terms energy: -161.004527 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -20.672 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: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -441.819168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.819168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.819168 (E_RNA) where: Base-Base interactions energy: -285.100 where: short stacking energy: -119.619 Base-Backbone interact. energy: -1.516 local terms energy: -155.202594 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -311.876488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.876488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.876488 (E_RNA) where: Base-Base interactions energy: -179.459 where: short stacking energy: -98.702 Base-Backbone interact. energy: 3.149 local terms energy: -135.566270 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -194.119743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.119743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.119743 (E_RNA) where: Base-Base interactions energy: -55.816 where: short stacking energy: -50.545 Base-Backbone interact. energy: -0.148 local terms energy: -138.155646 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: 4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -764.606959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.606959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.606959 (E_RNA) where: Base-Base interactions energy: -546.801 where: short stacking energy: -202.840 Base-Backbone interact. energy: -1.532 local terms energy: -216.273255 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -49.876 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: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -746.703981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.703981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.703981 (E_RNA) where: Base-Base interactions energy: -532.198 where: short stacking energy: -192.356 Base-Backbone interact. energy: -2.180 local terms energy: -212.326567 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -30.712 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: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -723.937003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.937003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.937003 (E_RNA) where: Base-Base interactions energy: -514.635 where: short stacking energy: -192.860 Base-Backbone interact. energy: -1.840 local terms energy: -207.462306 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.106 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: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -656.923689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.923689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.923689 (E_RNA) where: Base-Base interactions energy: -450.297 where: short stacking energy: -192.642 Base-Backbone interact. energy: -0.988 local terms energy: -205.638750 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -59.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -592.458110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.458110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.458110 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -176.256 Base-Backbone interact. energy: -0.509 local terms energy: -208.875438 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -47.991 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: 147 Temperature: 1.150000 Total energy: -595.034790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.034790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034790 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.334 local terms energy: -195.761654 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -440.037388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.037388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.037388 (E_RNA) where: Base-Base interactions energy: -268.042 where: short stacking energy: -124.129 Base-Backbone interact. energy: -0.576 local terms energy: -171.420349 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -429.736641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.736641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.736641 (E_RNA) where: Base-Base interactions energy: -268.143 where: short stacking energy: -114.751 Base-Backbone interact. energy: 0.820 local terms energy: -162.413050 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -340.573581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.573581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.573581 (E_RNA) where: Base-Base interactions energy: -199.854 where: short stacking energy: -97.010 Base-Backbone interact. energy: -1.267 local terms energy: -139.452290 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -232.046768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.046768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.046768 (E_RNA) where: Base-Base interactions energy: -122.771 where: short stacking energy: -59.591 Base-Backbone interact. energy: -1.017 local terms energy: -108.258623 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: 5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -791.287390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.287390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.287390 (E_RNA) where: Base-Base interactions energy: -570.101 where: short stacking energy: -217.745 Base-Backbone interact. energy: 0.583 local terms energy: -221.768972 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -57.537 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -751.135479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.135479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.135479 (E_RNA) where: Base-Base interactions energy: -531.558 where: short stacking energy: -195.821 Base-Backbone interact. energy: -0.393 local terms energy: -219.184801 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -716.246297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.246297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.246297 (E_RNA) where: Base-Base interactions energy: -519.494 where: short stacking energy: -184.810 Base-Backbone interact. energy: 1.022 local terms energy: -197.773745 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -50.899 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: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -614.537277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.537277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.537277 (E_RNA) where: Base-Base interactions energy: -404.085 where: short stacking energy: -177.516 Base-Backbone interact. energy: -1.157 local terms energy: -209.295624 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -605.925818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.925818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.925818 (E_RNA) where: Base-Base interactions energy: -414.503 where: short stacking energy: -182.685 Base-Backbone interact. energy: -0.648 local terms energy: -190.775052 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -566.043423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.043423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.043423 (E_RNA) where: Base-Base interactions energy: -388.514 where: short stacking energy: -151.061 Base-Backbone interact. energy: -0.357 local terms energy: -177.172101 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -35.334 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: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -436.812667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.812667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.812667 (E_RNA) where: Base-Base interactions energy: -276.081 where: short stacking energy: -126.653 Base-Backbone interact. energy: -1.354 local terms energy: -159.378390 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -26.111 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: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -417.134067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.134067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.134067 (E_RNA) where: Base-Base interactions energy: -257.900 where: short stacking energy: -124.052 Base-Backbone interact. energy: -1.671 local terms energy: -157.562806 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -338.523684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.523684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.523684 (E_RNA) where: Base-Base interactions energy: -206.134 where: short stacking energy: -94.689 Base-Backbone interact. energy: -0.604 local terms energy: -131.786504 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -241.793368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.793368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.793368 (E_RNA) where: Base-Base interactions energy: -105.597 where: short stacking energy: -56.798 Base-Backbone interact. energy: -0.891 local terms energy: -135.305685 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: 2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -781.161444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.161444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.161444 (E_RNA) where: Base-Base interactions energy: -543.849 where: short stacking energy: -207.526 Base-Backbone interact. energy: 0.776 local terms energy: -238.087989 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -59.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -750.613088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.613088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.613088 (E_RNA) where: Base-Base interactions energy: -524.904 where: short stacking energy: -203.294 Base-Backbone interact. energy: -1.001 local terms energy: -224.707686 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -55.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -710.399961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.399961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.399961 (E_RNA) where: Base-Base interactions energy: -508.210 where: short stacking energy: -197.960 Base-Backbone interact. energy: 0.123 local terms energy: -202.312093 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -46.077 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: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -619.371384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.371384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.371384 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.715 local terms energy: -205.846889 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -605.248723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.248723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.248723 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -173.017 Base-Backbone interact. energy: 1.130 local terms energy: -188.132222 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -589.915757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.915757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.915757 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.179 local terms energy: -205.685782 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -441.045626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.045626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.045626 (E_RNA) where: Base-Base interactions energy: -262.456 where: short stacking energy: -124.848 Base-Backbone interact. energy: 0.133 local terms energy: -178.722996 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -368.122362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.122362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.122362 (E_RNA) where: Base-Base interactions energy: -246.136 where: short stacking energy: -87.620 Base-Backbone interact. energy: 1.254 local terms energy: -123.240600 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -326.980091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.980091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.980091 (E_RNA) where: Base-Base interactions energy: -189.997 where: short stacking energy: -89.556 Base-Backbone interact. energy: -1.788 local terms energy: -135.195166 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -204.590724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.590724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.590724 (E_RNA) where: Base-Base interactions energy: -74.024 where: short stacking energy: -59.888 Base-Backbone interact. energy: 1.772 local terms energy: -132.338219 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: 9.318 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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -776.168111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.168111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.168111 (E_RNA) where: Base-Base interactions energy: -536.999 where: short stacking energy: -182.460 Base-Backbone interact. energy: -1.546 local terms energy: -237.623075 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -51.657 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: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -730.855453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.855453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.855453 (E_RNA) where: Base-Base interactions energy: -506.771 where: short stacking energy: -196.157 Base-Backbone interact. energy: -1.440 local terms energy: -222.643919 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -59.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -705.052961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.052961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.052961 (E_RNA) where: Base-Base interactions energy: -493.951 where: short stacking energy: -193.781 Base-Backbone interact. energy: -1.209 local terms energy: -209.892500 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -626.825770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.825770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.825770 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -179.394 Base-Backbone interact. energy: 0.644 local terms energy: -208.791279 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -646.180156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.180156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.180156 (E_RNA) where: Base-Base interactions energy: -437.294 where: short stacking energy: -183.233 Base-Backbone interact. energy: -1.595 local terms energy: -207.290356 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -587.884975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.884975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884975 (E_RNA) where: Base-Base interactions energy: -393.940 where: short stacking energy: -156.861 Base-Backbone interact. energy: 1.037 local terms energy: -194.981815 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -473.373890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.373890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.373890 (E_RNA) where: Base-Base interactions energy: -294.534 where: short stacking energy: -127.913 Base-Backbone interact. energy: -0.707 local terms energy: -178.132736 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -388.347719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.347719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.347719 (E_RNA) where: Base-Base interactions energy: -231.545 where: short stacking energy: -98.238 Base-Backbone interact. energy: -1.534 local terms energy: -155.269205 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -325.601936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.601936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.601936 (E_RNA) where: Base-Base interactions energy: -196.419 where: short stacking energy: -103.225 Base-Backbone interact. energy: 2.514 local terms energy: -131.696123 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -12.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -206.968136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.968136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.968136 (E_RNA) where: Base-Base interactions energy: -71.064 where: short stacking energy: -57.650 Base-Backbone interact. energy: -1.743 local terms energy: -134.160637 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: 12.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -791.353715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.353715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.353715 (E_RNA) where: Base-Base interactions energy: -553.725 where: short stacking energy: -212.502 Base-Backbone interact. energy: 1.467 local terms energy: -239.095593 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -54.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -743.319790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.319790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.319790 (E_RNA) where: Base-Base interactions energy: -530.023 where: short stacking energy: -203.136 Base-Backbone interact. energy: -1.174 local terms energy: -212.122789 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -697.692953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.692953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.692953 (E_RNA) where: Base-Base interactions energy: -473.042 where: short stacking energy: -185.131 Base-Backbone interact. energy: -1.051 local terms energy: -223.599327 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -685.225327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.225327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.225327 (E_RNA) where: Base-Base interactions energy: -475.394 where: short stacking energy: -189.924 Base-Backbone interact. energy: -0.466 local terms energy: -209.365065 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -54.180 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: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -603.190398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.190398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.190398 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -154.854 Base-Backbone interact. energy: 0.253 local terms energy: -188.937585 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -595.958574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.958574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.958574 (E_RNA) where: Base-Base interactions energy: -373.421 where: short stacking energy: -169.319 Base-Backbone interact. energy: -2.252 local terms energy: -220.285622 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -405.816492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.816492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.816492 (E_RNA) where: Base-Base interactions energy: -259.083 where: short stacking energy: -121.215 Base-Backbone interact. energy: -1.356 local terms energy: -145.377428 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -24.319 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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -417.732460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.732460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.732460 (E_RNA) where: Base-Base interactions energy: -247.502 where: short stacking energy: -110.468 Base-Backbone interact. energy: -0.853 local terms energy: -169.377463 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -22.403 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -320.187074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.187074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.187074 (E_RNA) where: Base-Base interactions energy: -176.248 where: short stacking energy: -84.328 Base-Backbone interact. energy: -2.388 local terms energy: -141.551484 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: 0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -212.827309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.827309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.827309 (E_RNA) where: Base-Base interactions energy: -84.364 where: short stacking energy: -65.178 Base-Backbone interact. energy: -0.563 local terms energy: -127.900210 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -4.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -743.844161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.844161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.844161 (E_RNA) where: Base-Base interactions energy: -513.075 where: short stacking energy: -185.774 Base-Backbone interact. energy: 1.311 local terms energy: -232.079525 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -51.400 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: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -758.388043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.388043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.388043 (E_RNA) where: Base-Base interactions energy: -543.558 where: short stacking energy: -191.051 Base-Backbone interact. energy: 1.164 local terms energy: -215.993578 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -48.620 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: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -706.352659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.352659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.352659 (E_RNA) where: Base-Base interactions energy: -486.297 where: short stacking energy: -200.445 Base-Backbone interact. energy: -1.565 local terms energy: -218.490688 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -55.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -687.726285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.726285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.726285 (E_RNA) where: Base-Base interactions energy: -484.041 where: short stacking energy: -194.319 Base-Backbone interact. energy: -0.642 local terms energy: -203.042916 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -59.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -624.671469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.671469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.671469 (E_RNA) where: Base-Base interactions energy: -417.557 where: short stacking energy: -157.492 Base-Backbone interact. energy: -1.425 local terms energy: -205.689477 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -50.706 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: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -549.528662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.528662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.528662 (E_RNA) where: Base-Base interactions energy: -368.993 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.756 local terms energy: -179.780076 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -46.632 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: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -406.857183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.857183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.857183 (E_RNA) where: Base-Base interactions energy: -254.371 where: short stacking energy: -112.206 Base-Backbone interact. energy: -1.448 local terms energy: -151.037934 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -16.670 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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -420.508070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.508070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.508070 (E_RNA) where: Base-Base interactions energy: -247.937 where: short stacking energy: -121.763 Base-Backbone interact. energy: -1.578 local terms energy: -170.992985 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -278.786872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.786872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.786872 (E_RNA) where: Base-Base interactions energy: -139.371 where: short stacking energy: -68.698 Base-Backbone interact. energy: -1.194 local terms energy: -138.222043 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -223.826715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.826715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.826715 (E_RNA) where: Base-Base interactions energy: -99.423 where: short stacking energy: -51.212 Base-Backbone interact. energy: -1.864 local terms energy: -122.539266 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -738.303890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.303890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.303890 (E_RNA) where: Base-Base interactions energy: -538.630 where: short stacking energy: -185.638 Base-Backbone interact. energy: -2.718 local terms energy: -196.955921 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -48.193 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -749.235479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.235479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.235479 (E_RNA) where: Base-Base interactions energy: -535.007 where: short stacking energy: -188.038 Base-Backbone interact. energy: -3.542 local terms energy: -210.686297 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -47.810 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -726.415918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.415918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.415918 (E_RNA) where: Base-Base interactions energy: -514.731 where: short stacking energy: -186.457 Base-Backbone interact. energy: -1.182 local terms energy: -210.502936 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -27.786 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: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -666.665143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.665143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.665143 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -186.780 Base-Backbone interact. energy: -1.292 local terms energy: -229.629199 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -54.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -617.320448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.320448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.320448 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -185.288 Base-Backbone interact. energy: -0.046 local terms energy: -204.126932 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -46.563 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: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -527.776205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.776205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.776205 (E_RNA) where: Base-Base interactions energy: -332.212 where: short stacking energy: -161.160 Base-Backbone interact. energy: 3.588 local terms energy: -199.152013 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -453.443964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.443964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.443964 (E_RNA) where: Base-Base interactions energy: -278.429 where: short stacking energy: -143.622 Base-Backbone interact. energy: -2.671 local terms energy: -172.343996 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -30.950 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: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -368.030006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.030006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.030006 (E_RNA) where: Base-Base interactions energy: -213.525 where: short stacking energy: -104.972 Base-Backbone interact. energy: 1.804 local terms energy: -156.309148 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -11.250 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -293.110106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.110106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.110106 (E_RNA) where: Base-Base interactions energy: -164.849 where: short stacking energy: -95.995 Base-Backbone interact. energy: 5.281 local terms energy: -133.542612 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -206.267271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.267271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.267271 (E_RNA) where: Base-Base interactions energy: -82.952 where: short stacking energy: -49.176 Base-Backbone interact. energy: 2.654 local terms energy: -125.969237 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: 4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -757.937405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.937405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.937405 (E_RNA) where: Base-Base interactions energy: -547.212 where: short stacking energy: -197.227 Base-Backbone interact. energy: -0.094 local terms energy: -210.631562 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -53.711 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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -758.860130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.860130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.860130 (E_RNA) where: Base-Base interactions energy: -525.813 where: short stacking energy: -190.161 Base-Backbone interact. energy: -2.359 local terms energy: -230.687362 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -710.690505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.690505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.690505 (E_RNA) where: Base-Base interactions energy: -500.079 where: short stacking energy: -188.284 Base-Backbone interact. energy: -0.978 local terms energy: -209.634103 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -655.739147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.739147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.739147 (E_RNA) where: Base-Base interactions energy: -459.297 where: short stacking energy: -178.035 Base-Backbone interact. energy: -1.358 local terms energy: -195.083570 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.629 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: 154 Temperature: 1.100000 Total energy: -597.862532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.862532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.862532 (E_RNA) where: Base-Base interactions energy: -388.304 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.143 local terms energy: -209.415867 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -25.852 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: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -537.486771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.486771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.486771 (E_RNA) where: Base-Base interactions energy: -344.033 where: short stacking energy: -163.526 Base-Backbone interact. energy: 1.997 local terms energy: -195.450194 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -428.350680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.350680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.350680 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -119.494 Base-Backbone interact. energy: -1.351 local terms energy: -177.773603 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -385.486901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.486901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.486901 (E_RNA) where: Base-Base interactions energy: -244.315 where: short stacking energy: -107.435 Base-Backbone interact. energy: -1.065 local terms energy: -140.106522 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -317.689053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.689053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.689053 (E_RNA) where: Base-Base interactions energy: -173.132 where: short stacking energy: -87.143 Base-Backbone interact. energy: 0.043 local terms energy: -144.600775 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -9.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -201.786752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.786752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.786752 (E_RNA) where: Base-Base interactions energy: -68.188 where: short stacking energy: -52.376 Base-Backbone interact. energy: -0.040 local terms energy: -133.558507 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -763.557335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.557335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.557335 (E_RNA) where: Base-Base interactions energy: -533.283 where: short stacking energy: -198.296 Base-Backbone interact. energy: -0.900 local terms energy: -229.374688 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -49.107 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: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -734.467506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.467506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.467506 (E_RNA) where: Base-Base interactions energy: -512.070 where: short stacking energy: -196.715 Base-Backbone interact. energy: -1.467 local terms energy: -220.930739 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -751.138878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.138878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.138878 (E_RNA) where: Base-Base interactions energy: -536.183 where: short stacking energy: -195.100 Base-Backbone interact. energy: 0.199 local terms energy: -215.154414 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -664.462623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.462623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.462623 (E_RNA) where: Base-Base interactions energy: -448.091 where: short stacking energy: -182.987 Base-Backbone interact. energy: -1.769 local terms energy: -214.602274 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -58.735 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: 155 Temperature: 1.100000 Total energy: -612.355915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.355915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.355915 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -183.352 Base-Backbone interact. energy: -1.023 local terms energy: -200.623112 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -51.827 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: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -565.760915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.760915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.760915 (E_RNA) where: Base-Base interactions energy: -376.668 where: short stacking energy: -169.233 Base-Backbone interact. energy: -2.544 local terms energy: -186.549466 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -14.929 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: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -438.561521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.561521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.561521 (E_RNA) where: Base-Base interactions energy: -279.258 where: short stacking energy: -114.646 Base-Backbone interact. energy: -0.594 local terms energy: -158.709325 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -337.603863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.603863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.603863 (E_RNA) where: Base-Base interactions energy: -196.410 where: short stacking energy: -95.421 Base-Backbone interact. energy: -0.504 local terms energy: -140.689676 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -406.002099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.002099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.002099 (E_RNA) where: Base-Base interactions energy: -234.741 where: short stacking energy: -102.132 Base-Backbone interact. energy: 0.983 local terms energy: -172.244205 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -11.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -221.544467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.544467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.544467 (E_RNA) where: Base-Base interactions energy: -105.550 where: short stacking energy: -56.307 Base-Backbone interact. energy: 0.209 local terms energy: -116.203133 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: 14.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -744.539346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.539346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.539346 (E_RNA) where: Base-Base interactions energy: -516.442 where: short stacking energy: -203.924 Base-Backbone interact. energy: 1.189 local terms energy: -229.286706 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -743.743069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.743069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.743069 (E_RNA) where: Base-Base interactions energy: -535.564 where: short stacking energy: -205.783 Base-Backbone interact. energy: 1.833 local terms energy: -210.012337 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -53.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -763.065118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.065118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.065118 (E_RNA) where: Base-Base interactions energy: -530.865 where: short stacking energy: -196.223 Base-Backbone interact. energy: -0.127 local terms energy: -232.073028 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -55.526 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: 156 Temperature: 1.050000 Total energy: -683.605336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.605336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.605336 (E_RNA) where: Base-Base interactions energy: -470.745 where: short stacking energy: -186.781 Base-Backbone interact. energy: -0.272 local terms energy: -212.587959 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -57.493 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: 156 Temperature: 1.100000 Total energy: -568.466496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.466496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.466496 (E_RNA) where: Base-Base interactions energy: -369.748 where: short stacking energy: -152.809 Base-Backbone interact. energy: -2.370 local terms energy: -196.348118 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -549.210604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.210604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.210604 (E_RNA) where: Base-Base interactions energy: -351.696 where: short stacking energy: -152.901 Base-Backbone interact. energy: -1.975 local terms energy: -195.540011 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -430.886449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.886449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.886449 (E_RNA) where: Base-Base interactions energy: -264.689 where: short stacking energy: -131.074 Base-Backbone interact. energy: -1.727 local terms energy: -164.471105 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -31.901 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: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -316.143758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.143758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.143758 (E_RNA) where: Base-Base interactions energy: -174.027 where: short stacking energy: -94.691 Base-Backbone interact. energy: -1.119 local terms energy: -140.998290 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -429.105622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.105622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.105622 (E_RNA) where: Base-Base interactions energy: -258.838 where: short stacking energy: -131.604 Base-Backbone interact. energy: -1.352 local terms energy: -168.915020 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -266.004595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.004595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.004595 (E_RNA) where: Base-Base interactions energy: -131.202 where: short stacking energy: -69.131 Base-Backbone interact. energy: -1.754 local terms energy: -133.048138 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: 0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -748.941922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.941922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.941922 (E_RNA) where: Base-Base interactions energy: -528.058 where: short stacking energy: -185.092 Base-Backbone interact. energy: -1.159 local terms energy: -219.725033 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -47.674 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: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -757.025332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.025332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.025332 (E_RNA) where: Base-Base interactions energy: -531.693 where: short stacking energy: -191.158 Base-Backbone interact. energy: -1.196 local terms energy: -224.136373 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -54.977 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: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -739.550101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.550101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.550101 (E_RNA) where: Base-Base interactions energy: -533.771 where: short stacking energy: -191.661 Base-Backbone interact. energy: 3.193 local terms energy: -208.971946 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -44.012 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: 157 Temperature: 1.050000 Total energy: -666.212374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.212374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.212374 (E_RNA) where: Base-Base interactions energy: -449.562 where: short stacking energy: -181.313 Base-Backbone interact. energy: -0.898 local terms energy: -215.752751 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -53.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -579.857605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.857605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.857605 (E_RNA) where: Base-Base interactions energy: -370.426 where: short stacking energy: -159.104 Base-Backbone interact. energy: -1.379 local terms energy: -208.052152 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -26.547 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: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -547.853880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.853880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.853880 (E_RNA) where: Base-Base interactions energy: -373.469 where: short stacking energy: -166.147 Base-Backbone interact. energy: -2.028 local terms energy: -172.356494 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -42.047 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: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -465.014327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.014327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.014327 (E_RNA) where: Base-Base interactions energy: -301.345 where: short stacking energy: -128.248 Base-Backbone interact. energy: 1.006 local terms energy: -164.675734 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -403.219635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.219635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.219635 (E_RNA) where: Base-Base interactions energy: -244.942 where: short stacking energy: -122.946 Base-Backbone interact. energy: -1.150 local terms energy: -157.127452 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -294.422825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.422825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.422825 (E_RNA) where: Base-Base interactions energy: -161.838 where: short stacking energy: -99.376 Base-Backbone interact. energy: -2.700 local terms energy: -129.884805 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -183.867067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.867067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.867067 (E_RNA) where: Base-Base interactions energy: -62.147 where: short stacking energy: -46.386 Base-Backbone interact. energy: -0.500 local terms energy: -121.219419 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: 6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -789.403378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.403378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.403378 (E_RNA) where: Base-Base interactions energy: -562.597 where: short stacking energy: -205.665 Base-Backbone interact. energy: -2.563 local terms energy: -224.243257 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -57.287 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: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -740.555778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.555778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.555778 (E_RNA) where: Base-Base interactions energy: -523.643 where: short stacking energy: -195.901 Base-Backbone interact. energy: -2.520 local terms energy: -214.392976 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -43.167 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: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -725.355991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.355991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.355991 (E_RNA) where: Base-Base interactions energy: -509.664 where: short stacking energy: -193.006 Base-Backbone interact. energy: -1.681 local terms energy: -214.011232 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -660.582791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.582791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.582791 (E_RNA) where: Base-Base interactions energy: -455.968 where: short stacking energy: -181.502 Base-Backbone interact. energy: -1.524 local terms energy: -203.091280 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -584.031939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.031939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.031939 (E_RNA) where: Base-Base interactions energy: -377.836 where: short stacking energy: -186.330 Base-Backbone interact. energy: -0.927 local terms energy: -205.269690 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -546.503599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.503599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.503599 (E_RNA) where: Base-Base interactions energy: -364.552 where: short stacking energy: -148.286 Base-Backbone interact. energy: 2.954 local terms energy: -184.905974 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -483.455294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.455294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.455294 (E_RNA) where: Base-Base interactions energy: -297.461 where: short stacking energy: -142.379 Base-Backbone interact. energy: -4.423 local terms energy: -181.570937 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -392.753680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.753680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.753680 (E_RNA) where: Base-Base interactions energy: -225.959 where: short stacking energy: -101.777 Base-Backbone interact. energy: -1.979 local terms energy: -164.816065 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -287.194110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.194110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.194110 (E_RNA) where: Base-Base interactions energy: -156.985 where: short stacking energy: -85.709 Base-Backbone interact. energy: -0.698 local terms energy: -129.510863 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -9.157 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: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -195.979709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.979709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.979709 (E_RNA) where: Base-Base interactions energy: -65.706 where: short stacking energy: -53.027 Base-Backbone interact. energy: 2.421 local terms energy: -132.694414 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -793.844720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.844720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.844720 (E_RNA) where: Base-Base interactions energy: -561.198 where: short stacking energy: -203.630 Base-Backbone interact. energy: 3.293 local terms energy: -235.939340 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -719.320456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.320456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.320456 (E_RNA) where: Base-Base interactions energy: -508.466 where: short stacking energy: -204.762 Base-Backbone interact. energy: -1.039 local terms energy: -209.815640 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -50.418 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: 159 Temperature: 1.000000 Total energy: -724.397364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.397364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.397364 (E_RNA) where: Base-Base interactions energy: -511.570 where: short stacking energy: -187.022 Base-Backbone interact. energy: 0.327 local terms energy: -213.154906 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -47.008 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: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -635.343932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.343932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.343932 (E_RNA) where: Base-Base interactions energy: -424.542 where: short stacking energy: -183.212 Base-Backbone interact. energy: 3.317 local terms energy: -214.119228 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -554.156741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.156741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.156741 (E_RNA) where: Base-Base interactions energy: -349.965 where: short stacking energy: -159.315 Base-Backbone interact. energy: -1.444 local terms energy: -202.748066 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -553.149528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.149528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.149528 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -159.884 Base-Backbone interact. energy: -1.386 local terms energy: -185.535781 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -40.631 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: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -466.677956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.677956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.677956 (E_RNA) where: Base-Base interactions energy: -285.561 where: short stacking energy: -131.693 Base-Backbone interact. energy: 0.094 local terms energy: -181.211546 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -375.581321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.581321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.581321 (E_RNA) where: Base-Base interactions energy: -225.663 where: short stacking energy: -111.719 Base-Backbone interact. energy: 1.465 local terms energy: -151.383137 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -287.836652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.836652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.836652 (E_RNA) where: Base-Base interactions energy: -160.614 where: short stacking energy: -71.621 Base-Backbone interact. energy: -2.206 local terms energy: -125.016537 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: 1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -199.900006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.900006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.900006 (E_RNA) where: Base-Base interactions energy: -69.462 where: short stacking energy: -53.320 Base-Backbone interact. energy: -0.562 local terms energy: -129.875522 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: 0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -778.944463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.944463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.944463 (E_RNA) where: Base-Base interactions energy: -561.927 where: short stacking energy: -204.444 Base-Backbone interact. energy: -0.089 local terms energy: -216.928857 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -51.571 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: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -744.998603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.998603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.998603 (E_RNA) where: Base-Base interactions energy: -519.763 where: short stacking energy: -191.186 Base-Backbone interact. energy: 2.306 local terms energy: -227.541339 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -51.639 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: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -684.235555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.235555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.235555 (E_RNA) where: Base-Base interactions energy: -467.486 where: short stacking energy: -183.631 Base-Backbone interact. energy: -0.844 local terms energy: -215.905320 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -46.651 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: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -654.652513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.652513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.652513 (E_RNA) where: Base-Base interactions energy: -444.314 where: short stacking energy: -190.612 Base-Backbone interact. energy: -0.704 local terms energy: -209.634769 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -52.647 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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -574.933546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.933546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.933546 (E_RNA) where: Base-Base interactions energy: -371.762 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.639 local terms energy: -202.532136 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -562.229827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.229827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.229827 (E_RNA) where: Base-Base interactions energy: -362.865 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.574 local terms energy: -198.790450 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -418.423705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.423705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.423705 (E_RNA) where: Base-Base interactions energy: -248.135 where: short stacking energy: -118.115 Base-Backbone interact. energy: 0.587 local terms energy: -170.875327 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -435.211377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.211377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.211377 (E_RNA) where: Base-Base interactions energy: -269.088 where: short stacking energy: -129.746 Base-Backbone interact. energy: -1.704 local terms energy: -164.419569 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -20.801 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: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -315.885839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.885839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.885839 (E_RNA) where: Base-Base interactions energy: -165.512 where: short stacking energy: -87.250 Base-Backbone interact. energy: 0.686 local terms energy: -151.060062 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -6.894 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: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -228.257553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.257553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.257553 (E_RNA) where: Base-Base interactions energy: -86.895 where: short stacking energy: -56.616 Base-Backbone interact. energy: 1.838 local terms energy: -143.200260 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -778.833686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.833686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.833686 (E_RNA) where: Base-Base interactions energy: -543.806 where: short stacking energy: -187.036 Base-Backbone interact. energy: -1.314 local terms energy: -233.713499 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -53.718 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: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -716.159978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.159978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.159978 (E_RNA) where: Base-Base interactions energy: -492.095 where: short stacking energy: -193.277 Base-Backbone interact. energy: -2.088 local terms energy: -221.976349 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -50.679 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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -704.899961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.899961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.899961 (E_RNA) where: Base-Base interactions energy: -487.372 where: short stacking energy: -185.457 Base-Backbone interact. energy: -1.488 local terms energy: -216.039864 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -628.578579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.578579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.578579 (E_RNA) where: Base-Base interactions energy: -418.295 where: short stacking energy: -184.792 Base-Backbone interact. energy: -1.491 local terms energy: -208.792659 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -569.568368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.568368 (E_RNA) where: Base-Base interactions energy: -367.515 where: short stacking energy: -166.930 Base-Backbone interact. energy: -1.193 local terms energy: -200.860378 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -544.797194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.797194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.797194 (E_RNA) where: Base-Base interactions energy: -350.260 where: short stacking energy: -156.428 Base-Backbone interact. energy: -2.699 local terms energy: -191.838076 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -436.186591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.186591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.186591 (E_RNA) where: Base-Base interactions energy: -282.810 where: short stacking energy: -130.381 Base-Backbone interact. energy: -1.523 local terms energy: -151.854322 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -18.351 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: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -426.312081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.312081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.312081 (E_RNA) where: Base-Base interactions energy: -274.681 where: short stacking energy: -115.878 Base-Backbone interact. energy: 0.115 local terms energy: -151.746119 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -310.062951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.062951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.062951 (E_RNA) where: Base-Base interactions energy: -167.689 where: short stacking energy: -76.719 Base-Backbone interact. energy: -2.561 local terms energy: -139.812979 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -205.800682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.800682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.800682 (E_RNA) where: Base-Base interactions energy: -85.683 where: short stacking energy: -41.323 Base-Backbone interact. energy: 2.616 local terms energy: -122.733304 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: 10.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -786.708065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.708065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.708065 (E_RNA) where: Base-Base interactions energy: -569.102 where: short stacking energy: -199.117 Base-Backbone interact. energy: 1.740 local terms energy: -219.346119 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -49.301 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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -738.414062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.414062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.414062 (E_RNA) where: Base-Base interactions energy: -508.251 where: short stacking energy: -180.844 Base-Backbone interact. energy: -1.205 local terms energy: -228.957517 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -708.347053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.347053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.347053 (E_RNA) where: Base-Base interactions energy: -493.285 where: short stacking energy: -181.725 Base-Backbone interact. energy: -0.370 local terms energy: -214.692545 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -677.733967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.733967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.733967 (E_RNA) where: Base-Base interactions energy: -470.236 where: short stacking energy: -184.850 Base-Backbone interact. energy: -1.265 local terms energy: -206.233088 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -51.274 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: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -561.417938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.417938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.417938 (E_RNA) where: Base-Base interactions energy: -363.518 where: short stacking energy: -159.619 Base-Backbone interact. energy: 0.681 local terms energy: -198.581556 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -43.559 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: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -557.596027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.596027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596027 (E_RNA) where: Base-Base interactions energy: -356.600 where: short stacking energy: -155.192 Base-Backbone interact. energy: -1.863 local terms energy: -199.133310 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -457.123990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.123990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.123990 (E_RNA) where: Base-Base interactions energy: -298.667 where: short stacking energy: -116.820 Base-Backbone interact. energy: 2.454 local terms energy: -160.910779 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -434.119157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.119157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.119157 (E_RNA) where: Base-Base interactions energy: -271.921 where: short stacking energy: -120.266 Base-Backbone interact. energy: -0.811 local terms energy: -161.387477 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -21.349 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: 162 Temperature: 1.300000 Total energy: -303.932224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.932224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.932224 (E_RNA) where: Base-Base interactions energy: -143.158 where: short stacking energy: -72.707 Base-Backbone interact. energy: -0.836 local terms energy: -159.938421 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -205.841856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.841856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.841856 (E_RNA) where: Base-Base interactions energy: -78.450 where: short stacking energy: -44.298 Base-Backbone interact. energy: -0.727 local terms energy: -126.665156 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -5.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -776.929441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.929441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.929441 (E_RNA) where: Base-Base interactions energy: -545.477 where: short stacking energy: -194.924 Base-Backbone interact. energy: -0.422 local terms energy: -231.030323 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -56.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -739.219828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.219828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.219828 (E_RNA) where: Base-Base interactions energy: -519.482 where: short stacking energy: -191.379 Base-Backbone interact. energy: -0.644 local terms energy: -219.093297 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -56.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -721.400903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.400903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.400903 (E_RNA) where: Base-Base interactions energy: -495.663 where: short stacking energy: -182.573 Base-Backbone interact. energy: -1.699 local terms energy: -224.038165 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -52.786 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: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -689.804329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.804329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.804329 (E_RNA) where: Base-Base interactions energy: -477.543 where: short stacking energy: -177.228 Base-Backbone interact. energy: -0.087 local terms energy: -212.173677 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -583.138818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.138818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.138818 (E_RNA) where: Base-Base interactions energy: -373.880 where: short stacking energy: -161.043 Base-Backbone interact. energy: -1.579 local terms energy: -207.679379 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -39.824 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: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -537.956808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.956808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.956808 (E_RNA) where: Base-Base interactions energy: -351.368 where: short stacking energy: -140.145 Base-Backbone interact. energy: -2.929 local terms energy: -183.659456 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -468.988787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.988787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.988787 (E_RNA) where: Base-Base interactions energy: -299.543 where: short stacking energy: -132.208 Base-Backbone interact. energy: -0.577 local terms energy: -168.869114 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -423.962918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.962918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.962918 (E_RNA) where: Base-Base interactions energy: -246.905 where: short stacking energy: -120.107 Base-Backbone interact. energy: -2.172 local terms energy: -174.885218 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -23.816 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: 163 Temperature: 1.300000 Total energy: -282.304819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.304819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.304819 (E_RNA) where: Base-Base interactions energy: -141.910 where: short stacking energy: -72.454 Base-Backbone interact. energy: -0.801 local terms energy: -139.593466 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -0.921 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: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -202.700529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.700529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.700529 (E_RNA) where: Base-Base interactions energy: -71.406 where: short stacking energy: -57.160 Base-Backbone interact. energy: 0.690 local terms energy: -131.983817 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: 3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -772.163540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.163540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.163540 (E_RNA) where: Base-Base interactions energy: -551.243 where: short stacking energy: -183.593 Base-Backbone interact. energy: -2.700 local terms energy: -218.220576 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -54.423 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: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -739.594423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.594423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.594423 (E_RNA) where: Base-Base interactions energy: -519.104 where: short stacking energy: -201.486 Base-Backbone interact. energy: -2.458 local terms energy: -218.032413 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -56.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -714.964085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.964085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.964085 (E_RNA) where: Base-Base interactions energy: -515.511 where: short stacking energy: -186.665 Base-Backbone interact. energy: -3.332 local terms energy: -196.120350 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -691.601302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.601302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.601302 (E_RNA) where: Base-Base interactions energy: -486.464 where: short stacking energy: -177.094 Base-Backbone interact. energy: 1.059 local terms energy: -206.195656 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -25.848 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: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -536.667145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.667145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.667145 (E_RNA) where: Base-Base interactions energy: -346.737 where: short stacking energy: -152.532 Base-Backbone interact. energy: -1.947 local terms energy: -187.983608 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -34.814 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: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -547.019904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.019904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.019904 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -153.047 Base-Backbone interact. energy: -0.550 local terms energy: -181.899730 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -30.042 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: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -463.846458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.846458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.846458 (E_RNA) where: Base-Base interactions energy: -295.428 where: short stacking energy: -130.963 Base-Backbone interact. energy: -0.610 local terms energy: -167.808062 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -466.139453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.139453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.139453 (E_RNA) where: Base-Base interactions energy: -305.506 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.786 local terms energy: -159.847309 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -25.242 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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -265.946819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.946819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.946819 (E_RNA) where: Base-Base interactions energy: -147.887 where: short stacking energy: -73.789 Base-Backbone interact. energy: -0.903 local terms energy: -117.156675 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: 7.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -199.125161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.125161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.125161 (E_RNA) where: Base-Base interactions energy: -80.110 where: short stacking energy: -47.273 Base-Backbone interact. energy: -0.490 local terms energy: -118.525182 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: 9.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -787.298356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.298356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.298356 (E_RNA) where: Base-Base interactions energy: -549.346 where: short stacking energy: -187.129 Base-Backbone interact. energy: -2.129 local terms energy: -235.823139 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -732.703924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.703924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.703924 (E_RNA) where: Base-Base interactions energy: -519.889 where: short stacking energy: -190.271 Base-Backbone interact. energy: -2.907 local terms energy: -209.907989 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -714.182014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.182014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.182014 (E_RNA) where: Base-Base interactions energy: -494.378 where: short stacking energy: -192.191 Base-Backbone interact. energy: -1.077 local terms energy: -218.727594 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -56.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -712.599849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.599849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.599849 (E_RNA) where: Base-Base interactions energy: -492.469 where: short stacking energy: -196.954 Base-Backbone interact. energy: -0.954 local terms energy: -219.176780 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -66.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -571.131645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.131645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.131645 (E_RNA) where: Base-Base interactions energy: -374.100 where: short stacking energy: -159.867 Base-Backbone interact. energy: 0.066 local terms energy: -197.098006 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -544.696586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.696586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.696586 (E_RNA) where: Base-Base interactions energy: -360.181 where: short stacking energy: -151.961 Base-Backbone interact. energy: -1.706 local terms energy: -182.808911 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -454.868878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.868878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.868878 (E_RNA) where: Base-Base interactions energy: -270.441 where: short stacking energy: -126.604 Base-Backbone interact. energy: -0.585 local terms energy: -183.843025 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -24.760 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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -465.027760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.027760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.027760 (E_RNA) where: Base-Base interactions energy: -300.382 where: short stacking energy: -113.873 Base-Backbone interact. energy: -0.461 local terms energy: -164.184444 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -288.182413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.182413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.182413 (E_RNA) where: Base-Base interactions energy: -157.799 where: short stacking energy: -75.204 Base-Backbone interact. energy: -0.173 local terms energy: -130.210682 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -201.563709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.563709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.563709 (E_RNA) where: Base-Base interactions energy: -73.391 where: short stacking energy: -55.741 Base-Backbone interact. energy: -1.706 local terms energy: -126.467417 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: 3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -783.037950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.037950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.037950 (E_RNA) where: Base-Base interactions energy: -546.965 where: short stacking energy: -199.072 Base-Backbone interact. energy: 3.207 local terms energy: -239.280701 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -747.593996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.593996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.593996 (E_RNA) where: Base-Base interactions energy: -533.529 where: short stacking energy: -196.245 Base-Backbone interact. energy: -1.372 local terms energy: -212.693124 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -723.594806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.594806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.594806 (E_RNA) where: Base-Base interactions energy: -494.067 where: short stacking energy: -193.347 Base-Backbone interact. energy: -0.232 local terms energy: -229.295300 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -64.095 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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -701.673811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.673811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.673811 (E_RNA) where: Base-Base interactions energy: -483.261 where: short stacking energy: -188.844 Base-Backbone interact. energy: 0.590 local terms energy: -219.003174 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -53.664 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: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -570.137362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.137362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.137362 (E_RNA) where: Base-Base interactions energy: -380.946 where: short stacking energy: -153.078 Base-Backbone interact. energy: 0.440 local terms energy: -189.631268 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -40.437 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: 166 Temperature: 1.150000 Total energy: -562.262444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.262444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.262444 (E_RNA) where: Base-Base interactions energy: -368.948 where: short stacking energy: -164.132 Base-Backbone interact. energy: 0.111 local terms energy: -193.425071 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -505.869737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.869737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.869737 (E_RNA) where: Base-Base interactions energy: -336.093 where: short stacking energy: -140.744 Base-Backbone interact. energy: -1.455 local terms energy: -168.321449 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -476.499805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.499805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.499805 (E_RNA) where: Base-Base interactions energy: -300.964 where: short stacking energy: -134.273 Base-Backbone interact. energy: -0.649 local terms energy: -174.886593 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -29.988 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -302.060612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.060612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.060612 (E_RNA) where: Base-Base interactions energy: -152.980 where: short stacking energy: -82.343 Base-Backbone interact. energy: 0.588 local terms energy: -149.668187 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -3.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -207.438023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.438023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.438023 (E_RNA) where: Base-Base interactions energy: -71.473 where: short stacking energy: -70.550 Base-Backbone interact. energy: 1.505 local terms energy: -137.470312 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -779.629528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.629528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.629528 (E_RNA) where: Base-Base interactions energy: -541.864 where: short stacking energy: -208.670 Base-Backbone interact. energy: -0.715 local terms energy: -237.050502 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -61.271 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: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -756.306566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.306566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.306566 (E_RNA) where: Base-Base interactions energy: -536.295 where: short stacking energy: -192.610 Base-Backbone interact. energy: -1.716 local terms energy: -218.296295 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -53.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -726.526794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.526794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.526794 (E_RNA) where: Base-Base interactions energy: -516.832 where: short stacking energy: -206.457 Base-Backbone interact. energy: -0.742 local terms energy: -208.952437 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -689.271628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.271628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.271628 (E_RNA) where: Base-Base interactions energy: -476.407 where: short stacking energy: -184.365 Base-Backbone interact. energy: -1.151 local terms energy: -211.713677 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -52.261 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: 167 Temperature: 1.100000 Total energy: -549.203209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.203209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.203209 (E_RNA) where: Base-Base interactions energy: -351.380 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.948 local terms energy: -196.875248 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -561.748393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.748393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.748393 (E_RNA) where: Base-Base interactions energy: -357.019 where: short stacking energy: -176.209 Base-Backbone interact. energy: -0.153 local terms energy: -204.575941 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -505.426382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.426382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.426382 (E_RNA) where: Base-Base interactions energy: -333.302 where: short stacking energy: -144.448 Base-Backbone interact. energy: 1.271 local terms energy: -173.395629 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -422.729317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.729317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.729317 (E_RNA) where: Base-Base interactions energy: -264.984 where: short stacking energy: -118.449 Base-Backbone interact. energy: -0.231 local terms energy: -157.514897 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -20.808 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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -289.253376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.253376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.253376 (E_RNA) where: Base-Base interactions energy: -144.585 where: short stacking energy: -84.592 Base-Backbone interact. energy: 2.521 local terms energy: -147.189740 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -213.302872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.302872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.302872 (E_RNA) where: Base-Base interactions energy: -104.019 where: short stacking energy: -65.886 Base-Backbone interact. energy: 1.657 local terms energy: -110.940720 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: 9.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -770.884624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.884624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.884624 (E_RNA) where: Base-Base interactions energy: -541.706 where: short stacking energy: -194.017 Base-Backbone interact. energy: -2.871 local terms energy: -226.308005 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -755.486509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.486509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.486509 (E_RNA) where: Base-Base interactions energy: -533.917 where: short stacking energy: -182.866 Base-Backbone interact. energy: -1.318 local terms energy: -220.251447 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -53.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -726.972494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.972494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.972494 (E_RNA) where: Base-Base interactions energy: -517.727 where: short stacking energy: -196.936 Base-Backbone interact. energy: 0.982 local terms energy: -210.227283 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -54.368 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: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -685.589175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.589175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.589175 (E_RNA) where: Base-Base interactions energy: -481.149 where: short stacking energy: -180.937 Base-Backbone interact. energy: -2.064 local terms energy: -202.376055 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -30.394 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: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -549.043465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.043465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.043465 (E_RNA) where: Base-Base interactions energy: -359.986 where: short stacking energy: -142.866 Base-Backbone interact. energy: -2.397 local terms energy: -186.660010 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -523.034639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.034639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.034639 (E_RNA) where: Base-Base interactions energy: -329.905 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.981 local terms energy: -192.148104 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -42.201 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: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -528.362291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.362291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.362291 (E_RNA) where: Base-Base interactions energy: -356.313 where: short stacking energy: -153.067 Base-Backbone interact. energy: -1.190 local terms energy: -170.858838 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -36.772 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: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -429.090266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.090266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.090266 (E_RNA) where: Base-Base interactions energy: -273.252 where: short stacking energy: -118.565 Base-Backbone interact. energy: 0.856 local terms energy: -156.694140 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -297.852030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.852030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.852030 (E_RNA) where: Base-Base interactions energy: -151.653 where: short stacking energy: -90.571 Base-Backbone interact. energy: -1.034 local terms energy: -145.164551 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -225.839684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.839684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.839684 (E_RNA) where: Base-Base interactions energy: -82.672 where: short stacking energy: -46.028 Base-Backbone interact. energy: -0.878 local terms energy: -142.289521 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: 7.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -779.837599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.837599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.837599 (E_RNA) where: Base-Base interactions energy: -553.445 where: short stacking energy: -197.649 Base-Backbone interact. energy: 0.471 local terms energy: -226.863866 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -59.739 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: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -709.036210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.036210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.036210 (E_RNA) where: Base-Base interactions energy: -490.407 where: short stacking energy: -192.448 Base-Backbone interact. energy: -0.654 local terms energy: -217.975494 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -711.472833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.472833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.472833 (E_RNA) where: Base-Base interactions energy: -499.627 where: short stacking energy: -183.593 Base-Backbone interact. energy: -0.818 local terms energy: -211.027483 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -701.074969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.074969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.074969 (E_RNA) where: Base-Base interactions energy: -475.590 where: short stacking energy: -190.146 Base-Backbone interact. energy: -0.703 local terms energy: -224.781865 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -565.624019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.624019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624019 (E_RNA) where: Base-Base interactions energy: -382.455 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.362 local terms energy: -182.806623 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -522.408729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.408729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.408729 (E_RNA) where: Base-Base interactions energy: -337.699 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.347 local terms energy: -184.363285 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -495.552820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.552820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.552820 (E_RNA) where: Base-Base interactions energy: -308.630 where: short stacking energy: -127.358 Base-Backbone interact. energy: -0.842 local terms energy: -186.080652 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -446.785740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.785740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.785740 (E_RNA) where: Base-Base interactions energy: -278.577 where: short stacking energy: -119.564 Base-Backbone interact. energy: -0.894 local terms energy: -167.314395 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -311.925647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.925647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.925647 (E_RNA) where: Base-Base interactions energy: -178.224 where: short stacking energy: -90.379 Base-Backbone interact. energy: -0.184 local terms energy: -133.517566 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -10.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -230.732676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.732676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.732676 (E_RNA) where: Base-Base interactions energy: -97.712 where: short stacking energy: -59.868 Base-Backbone interact. energy: 0.323 local terms energy: -133.344245 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: 5.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -769.017698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.017698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.017698 (E_RNA) where: Base-Base interactions energy: -538.676 where: short stacking energy: -206.696 Base-Backbone interact. energy: 2.544 local terms energy: -232.886090 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -59.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -735.076278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.076278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.076278 (E_RNA) where: Base-Base interactions energy: -515.209 where: short stacking energy: -211.052 Base-Backbone interact. energy: -1.173 local terms energy: -218.694303 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -723.117068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.117068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.117068 (E_RNA) where: Base-Base interactions energy: -499.312 where: short stacking energy: -199.475 Base-Backbone interact. energy: -1.116 local terms energy: -222.688985 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -694.818378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.818378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.818378 (E_RNA) where: Base-Base interactions energy: -491.217 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.636 local terms energy: -202.966077 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -562.308960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.308960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.308960 (E_RNA) where: Base-Base interactions energy: -373.358 where: short stacking energy: -154.994 Base-Backbone interact. energy: -2.234 local terms energy: -186.717064 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -548.366351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.366351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.366351 (E_RNA) where: Base-Base interactions energy: -354.905 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.646 local terms energy: -192.815314 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -41.556 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: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -472.624141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.624141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.624141 (E_RNA) where: Base-Base interactions energy: -298.061 where: short stacking energy: -137.654 Base-Backbone interact. energy: -0.912 local terms energy: -173.650952 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -26.334 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: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -381.547564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.547564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.547564 (E_RNA) where: Base-Base interactions energy: -219.952 where: short stacking energy: -98.567 Base-Backbone interact. energy: -0.608 local terms energy: -160.986953 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -289.962320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.962320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.962320 (E_RNA) where: Base-Base interactions energy: -160.807 where: short stacking energy: -80.188 Base-Backbone interact. energy: 2.482 local terms energy: -131.637773 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -205.426426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.426426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.426426 (E_RNA) where: Base-Base interactions energy: -77.408 where: short stacking energy: -57.300 Base-Backbone interact. energy: -2.921 local terms energy: -125.096907 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -779.964454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.964454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.964454 (E_RNA) where: Base-Base interactions energy: -540.464 where: short stacking energy: -196.151 Base-Backbone interact. energy: -1.644 local terms energy: -237.856828 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -58.500 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -730.425845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.425845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.425845 (E_RNA) where: Base-Base interactions energy: -502.985 where: short stacking energy: -210.869 Base-Backbone interact. energy: -0.801 local terms energy: -226.639126 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -58.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -715.924637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.924637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.924637 (E_RNA) where: Base-Base interactions energy: -493.026 where: short stacking energy: -196.434 Base-Backbone interact. energy: -1.118 local terms energy: -221.780300 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -61.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -698.765027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.765027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.765027 (E_RNA) where: Base-Base interactions energy: -477.744 where: short stacking energy: -190.446 Base-Backbone interact. energy: -0.630 local terms energy: -220.390264 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -56.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -615.985219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.985219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.985219 (E_RNA) where: Base-Base interactions energy: -417.634 where: short stacking energy: -161.975 Base-Backbone interact. energy: -1.476 local terms energy: -196.875261 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -518.015178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.015178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.015178 (E_RNA) where: Base-Base interactions energy: -341.277 where: short stacking energy: -132.590 Base-Backbone interact. energy: 0.647 local terms energy: -177.385333 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -452.464251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.464251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.464251 (E_RNA) where: Base-Base interactions energy: -275.604 where: short stacking energy: -114.866 Base-Backbone interact. energy: -1.277 local terms energy: -175.582764 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -410.544161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.544161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.544161 (E_RNA) where: Base-Base interactions energy: -256.371 where: short stacking energy: -117.478 Base-Backbone interact. energy: 0.477 local terms energy: -154.650335 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -314.633393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.633393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.633393 (E_RNA) where: Base-Base interactions energy: -166.755 where: short stacking energy: -93.754 Base-Backbone interact. energy: -2.383 local terms energy: -145.495216 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -231.068016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.068016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.068016 (E_RNA) where: Base-Base interactions energy: -110.878 where: short stacking energy: -65.686 Base-Backbone interact. energy: 2.093 local terms energy: -122.283295 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -789.915430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.915430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.915430 (E_RNA) where: Base-Base interactions energy: -562.558 where: short stacking energy: -199.341 Base-Backbone interact. energy: -1.211 local terms energy: -226.145913 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -56.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -722.367113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.367113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.367113 (E_RNA) where: Base-Base interactions energy: -491.942 where: short stacking energy: -197.937 Base-Backbone interact. energy: -1.421 local terms energy: -229.004240 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -707.342262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.342262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.342262 (E_RNA) where: Base-Base interactions energy: -485.353 where: short stacking energy: -199.420 Base-Backbone interact. energy: 0.159 local terms energy: -222.148122 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -57.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -665.783991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.783991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.783991 (E_RNA) where: Base-Base interactions energy: -474.261 where: short stacking energy: -183.202 Base-Backbone interact. energy: -0.719 local terms energy: -190.803599 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -616.472466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.472466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.472466 (E_RNA) where: Base-Base interactions energy: -405.368 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.131 local terms energy: -210.972977 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -47.403 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: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -534.564124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.564124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.564124 (E_RNA) where: Base-Base interactions energy: -357.480 where: short stacking energy: -141.840 Base-Backbone interact. energy: -0.738 local terms energy: -176.346495 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -463.918690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.918690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.918690 (E_RNA) where: Base-Base interactions energy: -296.786 where: short stacking energy: -110.101 Base-Backbone interact. energy: 0.888 local terms energy: -168.020482 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -406.812738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.812738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.812738 (E_RNA) where: Base-Base interactions energy: -253.463 where: short stacking energy: -115.401 Base-Backbone interact. energy: -1.316 local terms energy: -152.034445 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -281.246950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.246950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.246950 (E_RNA) where: Base-Base interactions energy: -157.758 where: short stacking energy: -95.068 Base-Backbone interact. energy: 0.222 local terms energy: -123.711280 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -217.934420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.934420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.934420 (E_RNA) where: Base-Base interactions energy: -96.466 where: short stacking energy: -57.745 Base-Backbone interact. energy: -0.261 local terms energy: -121.207747 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: 5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -784.742131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.742131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.742131 (E_RNA) where: Base-Base interactions energy: -554.762 where: short stacking energy: -198.172 Base-Backbone interact. energy: -1.393 local terms energy: -228.587568 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -57.495 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -721.182248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.182248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.182248 (E_RNA) where: Base-Base interactions energy: -510.376 where: short stacking energy: -221.861 Base-Backbone interact. energy: -0.599 local terms energy: -210.206605 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -59.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -692.825548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.825548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.825548 (E_RNA) where: Base-Base interactions energy: -465.970 where: short stacking energy: -184.601 Base-Backbone interact. energy: -0.735 local terms energy: -226.120539 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -656.219631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.219631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.219631 (E_RNA) where: Base-Base interactions energy: -447.393 where: short stacking energy: -176.621 Base-Backbone interact. energy: -0.967 local terms energy: -207.859844 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -50.287 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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -605.279456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.279456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.279456 (E_RNA) where: Base-Base interactions energy: -401.317 where: short stacking energy: -161.729 Base-Backbone interact. energy: -2.084 local terms energy: -201.878646 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -42.092 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: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -560.317516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.317516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.317516 (E_RNA) where: Base-Base interactions energy: -369.128 where: short stacking energy: -147.215 Base-Backbone interact. energy: -0.117 local terms energy: -191.072094 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -454.884184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.884184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.884184 (E_RNA) where: Base-Base interactions energy: -283.653 where: short stacking energy: -136.398 Base-Backbone interact. energy: 1.098 local terms energy: -172.329952 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -41.301 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: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -383.687645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.687645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.687645 (E_RNA) where: Base-Base interactions energy: -227.434 where: short stacking energy: -107.781 Base-Backbone interact. energy: -0.240 local terms energy: -156.013978 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -15.700 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -277.196112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.196112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.196112 (E_RNA) where: Base-Base interactions energy: -152.902 where: short stacking energy: -73.055 Base-Backbone interact. energy: -0.607 local terms energy: -123.686936 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -198.318242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.318242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.318242 (E_RNA) where: Base-Base interactions energy: -73.635 where: short stacking energy: -63.411 Base-Backbone interact. energy: 2.092 local terms energy: -126.775779 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -28.019 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: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -784.234015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.234015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.234015 (E_RNA) where: Base-Base interactions energy: -559.101 where: short stacking energy: -211.988 Base-Backbone interact. energy: 2.320 local terms energy: -227.452620 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -56.836 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: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -738.218455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.218455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.218455 (E_RNA) where: Base-Base interactions energy: -507.400 where: short stacking energy: -207.070 Base-Backbone interact. energy: 0.119 local terms energy: -230.937641 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -689.834574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.834574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.834574 (E_RNA) where: Base-Base interactions energy: -473.492 where: short stacking energy: -178.544 Base-Backbone interact. energy: -0.997 local terms energy: -215.346119 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -628.732952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.732952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.732952 (E_RNA) where: Base-Base interactions energy: -420.784 where: short stacking energy: -176.457 Base-Backbone interact. energy: -0.346 local terms energy: -207.603482 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -615.391082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.391082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.391082 (E_RNA) where: Base-Base interactions energy: -414.625 where: short stacking energy: -164.814 Base-Backbone interact. energy: -3.312 local terms energy: -197.453766 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -595.264902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.264902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.264902 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -148.565 Base-Backbone interact. energy: -1.714 local terms energy: -188.920358 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -374.821325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.821325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.821325 (E_RNA) where: Base-Base interactions energy: -212.050 where: short stacking energy: -105.335 Base-Backbone interact. energy: -0.725 local terms energy: -162.045692 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -427.850420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.850420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.850420 (E_RNA) where: Base-Base interactions energy: -275.705 where: short stacking energy: -131.240 Base-Backbone interact. energy: -2.166 local terms energy: -149.979453 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -295.697151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.697151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.697151 (E_RNA) where: Base-Base interactions energy: -151.931 where: short stacking energy: -83.578 Base-Backbone interact. energy: -2.471 local terms energy: -141.295712 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -2.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -206.412449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.412449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.412449 (E_RNA) where: Base-Base interactions energy: -71.379 where: short stacking energy: -68.006 Base-Backbone interact. energy: -1.102 local terms energy: -133.930853 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -7.077 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: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -785.158487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.158487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.158487 (E_RNA) where: Base-Base interactions energy: -548.060 where: short stacking energy: -191.178 Base-Backbone interact. energy: -0.346 local terms energy: -236.753032 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -56.465 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: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -730.214174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.214174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.214174 (E_RNA) where: Base-Base interactions energy: -508.076 where: short stacking energy: -197.377 Base-Backbone interact. energy: -0.984 local terms energy: -221.154143 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -62.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -697.603855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.603855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.603855 (E_RNA) where: Base-Base interactions energy: -485.197 where: short stacking energy: -191.129 Base-Backbone interact. energy: 0.302 local terms energy: -212.708894 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -647.702637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.702637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.702637 (E_RNA) where: Base-Base interactions energy: -451.334 where: short stacking energy: -183.639 Base-Backbone interact. energy: -0.894 local terms energy: -195.474230 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -600.348709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.348709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.348709 (E_RNA) where: Base-Base interactions energy: -396.964 where: short stacking energy: -181.146 Base-Backbone interact. energy: -0.768 local terms energy: -202.617264 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -574.221076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.221076 (E_RNA) where: Base-Base interactions energy: -393.466 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.855 local terms energy: -179.900059 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -36.421 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: 175 Temperature: 1.200000 Total energy: -440.166671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.166671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.166671 (E_RNA) where: Base-Base interactions energy: -281.510 where: short stacking energy: -131.051 Base-Backbone interact. energy: 0.478 local terms energy: -159.134270 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -409.755173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.755173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.755173 (E_RNA) where: Base-Base interactions energy: -258.933 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.965 local terms energy: -149.856349 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -17.787 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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -293.829409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.829409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.829409 (E_RNA) where: Base-Base interactions energy: -156.501 where: short stacking energy: -94.000 Base-Backbone interact. energy: -0.011 local terms energy: -137.317073 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -9.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -191.824315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.824315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.824315 (E_RNA) where: Base-Base interactions energy: -60.047 where: short stacking energy: -50.496 Base-Backbone interact. energy: -0.753 local terms energy: -131.024165 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -783.055073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.055073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.055073 (E_RNA) where: Base-Base interactions energy: -556.365 where: short stacking energy: -205.358 Base-Backbone interact. energy: -0.600 local terms energy: -226.089414 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -55.994 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: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -738.280662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.280662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.280662 (E_RNA) where: Base-Base interactions energy: -509.787 where: short stacking energy: -203.227 Base-Backbone interact. energy: -1.502 local terms energy: -226.991835 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -678.989349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.989349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.989349 (E_RNA) where: Base-Base interactions energy: -454.480 where: short stacking energy: -194.085 Base-Backbone interact. energy: 1.595 local terms energy: -226.103585 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -662.605608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.605608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.605608 (E_RNA) where: Base-Base interactions energy: -457.198 where: short stacking energy: -158.139 Base-Backbone interact. energy: -2.454 local terms energy: -202.953628 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -616.604193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.604193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.604193 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -186.699 Base-Backbone interact. energy: -0.693 local terms energy: -191.589078 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -26.073 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: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -558.736171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.736171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.736171 (E_RNA) where: Base-Base interactions energy: -371.695 where: short stacking energy: -150.066 Base-Backbone interact. energy: -0.583 local terms energy: -186.457704 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -431.797600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.797600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.797600 (E_RNA) where: Base-Base interactions energy: -264.848 where: short stacking energy: -125.895 Base-Backbone interact. energy: -1.126 local terms energy: -165.823060 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -362.209015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.209015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.209015 (E_RNA) where: Base-Base interactions energy: -210.451 where: short stacking energy: -89.994 Base-Backbone interact. energy: -1.316 local terms energy: -150.442099 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -9.242 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: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -280.658142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.658142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.658142 (E_RNA) where: Base-Base interactions energy: -148.390 where: short stacking energy: -77.824 Base-Backbone interact. energy: -1.811 local terms energy: -130.457963 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -200.157564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.157564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.157564 (E_RNA) where: Base-Base interactions energy: -68.226 where: short stacking energy: -55.061 Base-Backbone interact. energy: 3.842 local terms energy: -135.774309 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: 0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -783.288615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.288615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.288615 (E_RNA) where: Base-Base interactions energy: -551.535 where: short stacking energy: -192.952 Base-Backbone interact. energy: -0.059 local terms energy: -231.694320 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -59.475 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -736.833466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.833466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.833466 (E_RNA) where: Base-Base interactions energy: -521.041 where: short stacking energy: -214.768 Base-Backbone interact. energy: -0.990 local terms energy: -214.802077 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -59.168 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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -683.020678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.020678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.020678 (E_RNA) where: Base-Base interactions energy: -456.639 where: short stacking energy: -184.676 Base-Backbone interact. energy: -1.218 local terms energy: -225.164236 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -56.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -648.791693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.791693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.791693 (E_RNA) where: Base-Base interactions energy: -451.842 where: short stacking energy: -183.761 Base-Backbone interact. energy: -1.590 local terms energy: -195.359356 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -53.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -625.016390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.016390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.016390 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -184.751 Base-Backbone interact. energy: -0.445 local terms energy: -209.071411 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -566.470706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.470706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.470706 (E_RNA) where: Base-Base interactions energy: -388.646 where: short stacking energy: -156.890 Base-Backbone interact. energy: -1.202 local terms energy: -176.623411 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -394.442693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.442693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.442693 (E_RNA) where: Base-Base interactions energy: -233.887 where: short stacking energy: -116.592 Base-Backbone interact. energy: -1.392 local terms energy: -159.163703 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -21.538 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: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -384.309572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.309572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.309572 (E_RNA) where: Base-Base interactions energy: -223.368 where: short stacking energy: -105.751 Base-Backbone interact. energy: -0.979 local terms energy: -159.961988 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -284.211578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.211578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.211578 (E_RNA) where: Base-Base interactions energy: -154.174 where: short stacking energy: -79.499 Base-Backbone interact. energy: -0.350 local terms energy: -129.687220 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -238.775729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.775729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.775729 (E_RNA) where: Base-Base interactions energy: -126.032 where: short stacking energy: -88.210 Base-Backbone interact. energy: 3.563 local terms energy: -116.306686 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -17.170 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: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -775.123944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.123944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.123944 (E_RNA) where: Base-Base interactions energy: -544.284 where: short stacking energy: -206.014 Base-Backbone interact. energy: -0.931 local terms energy: -229.908877 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -736.892124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.892124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.892124 (E_RNA) where: Base-Base interactions energy: -509.629 where: short stacking energy: -211.101 Base-Backbone interact. energy: -1.206 local terms energy: -226.057093 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -62.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -688.442880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.442880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.442880 (E_RNA) where: Base-Base interactions energy: -470.819 where: short stacking energy: -196.913 Base-Backbone interact. energy: -1.955 local terms energy: -215.669327 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -665.272541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.272541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.272541 (E_RNA) where: Base-Base interactions energy: -454.792 where: short stacking energy: -177.941 Base-Backbone interact. energy: -1.718 local terms energy: -208.762462 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -620.360229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.360229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.360229 (E_RNA) where: Base-Base interactions energy: -414.926 where: short stacking energy: -186.880 Base-Backbone interact. energy: -1.281 local terms energy: -204.152654 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -42.119 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: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -595.697664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.697664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.697664 (E_RNA) where: Base-Base interactions energy: -411.569 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.940 local terms energy: -183.188206 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -446.236906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.236906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.236906 (E_RNA) where: Base-Base interactions energy: -275.882 where: short stacking energy: -138.632 Base-Backbone interact. energy: -1.612 local terms energy: -168.742613 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -28.538 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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -396.947696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.947696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.947696 (E_RNA) where: Base-Base interactions energy: -246.660 where: short stacking energy: -112.019 Base-Backbone interact. energy: 1.327 local terms energy: -151.614589 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -18.018 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: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -283.962898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.962898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.962898 (E_RNA) where: Base-Base interactions energy: -137.524 where: short stacking energy: -89.909 Base-Backbone interact. energy: 1.234 local terms energy: -147.672060 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -12.733 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: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -262.658379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.658379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.658379 (E_RNA) where: Base-Base interactions energy: -119.397 where: short stacking energy: -56.484 Base-Backbone interact. energy: 0.127 local terms energy: -143.388779 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: 5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -781.458167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.458167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.458167 (E_RNA) where: Base-Base interactions energy: -553.498 where: short stacking energy: -201.709 Base-Backbone interact. energy: -1.448 local terms energy: -226.512396 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -55.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -699.203336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.203336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.203336 (E_RNA) where: Base-Base interactions energy: -484.498 where: short stacking energy: -189.041 Base-Backbone interact. energy: -1.277 local terms energy: -213.428271 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -42.317 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -733.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.489545 (E_RNA) where: Base-Base interactions energy: -513.796 where: short stacking energy: -216.289 Base-Backbone interact. energy: -0.347 local terms energy: -219.346358 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -60.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -626.488353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.488353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.488353 (E_RNA) where: Base-Base interactions energy: -428.126 where: short stacking energy: -172.573 Base-Backbone interact. energy: -1.175 local terms energy: -197.188199 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -48.194 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -631.708201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.708201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.708201 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -181.830 Base-Backbone interact. energy: -1.211 local terms energy: -202.012133 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -607.307255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.307255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.307255 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.281 local terms energy: -187.151404 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -44.831 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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -400.797645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.797645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.797645 (E_RNA) where: Base-Base interactions energy: -250.256 where: short stacking energy: -129.368 Base-Backbone interact. energy: -0.440 local terms energy: -150.101462 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -20.486 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: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -298.528958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.528958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.528958 (E_RNA) where: Base-Base interactions energy: -157.803 where: short stacking energy: -89.350 Base-Backbone interact. energy: -0.450 local terms energy: -140.276476 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -281.856601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.856601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.856601 (E_RNA) where: Base-Base interactions energy: -140.782 where: short stacking energy: -81.471 Base-Backbone interact. energy: -0.420 local terms energy: -140.654037 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -206.548626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.548626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.548626 (E_RNA) where: Base-Base interactions energy: -65.955 where: short stacking energy: -39.934 Base-Backbone interact. energy: -0.464 local terms energy: -140.128960 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -776.189952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.189952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.189952 (E_RNA) where: Base-Base interactions energy: -563.945 where: short stacking energy: -195.816 Base-Backbone interact. energy: 0.801 local terms energy: -213.046605 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -706.118106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.118106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.118106 (E_RNA) where: Base-Base interactions energy: -482.989 where: short stacking energy: -191.203 Base-Backbone interact. energy: 1.289 local terms energy: -224.417676 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -53.370 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: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -677.377829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.377829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.377829 (E_RNA) where: Base-Base interactions energy: -459.250 where: short stacking energy: -189.570 Base-Backbone interact. energy: 0.267 local terms energy: -218.394738 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -48.719 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: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -666.936388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.936388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.936388 (E_RNA) where: Base-Base interactions energy: -440.748 where: short stacking energy: -183.706 Base-Backbone interact. energy: -1.376 local terms energy: -224.812874 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -638.410199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.410199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.410199 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -162.138 Base-Backbone interact. energy: -1.273 local terms energy: -197.672871 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -597.473332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.473332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.473332 (E_RNA) where: Base-Base interactions energy: -397.893 where: short stacking energy: -160.248 Base-Backbone interact. energy: 0.344 local terms energy: -199.924127 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -402.674813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.674813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.674813 (E_RNA) where: Base-Base interactions energy: -231.690 where: short stacking energy: -111.800 Base-Backbone interact. energy: -2.006 local terms energy: -168.978757 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -317.197062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.197062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.197062 (E_RNA) where: Base-Base interactions energy: -164.481 where: short stacking energy: -101.198 Base-Backbone interact. energy: -1.066 local terms energy: -151.649602 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -8.939 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: 180 Temperature: 1.300000 Total energy: -281.790967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.790967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.790967 (E_RNA) where: Base-Base interactions energy: -143.147 where: short stacking energy: -83.349 Base-Backbone interact. energy: -0.868 local terms energy: -137.776284 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -206.488851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.488851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.488851 (E_RNA) where: Base-Base interactions energy: -78.970 where: short stacking energy: -62.127 Base-Backbone interact. energy: -0.855 local terms energy: -126.664575 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: 4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -796.867464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.867464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.867464 (E_RNA) where: Base-Base interactions energy: -569.049 where: short stacking energy: -209.060 Base-Backbone interact. energy: -0.418 local terms energy: -227.401024 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -56.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -709.443290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.443290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.443290 (E_RNA) where: Base-Base interactions energy: -487.437 where: short stacking energy: -188.487 Base-Backbone interact. energy: 1.076 local terms energy: -223.082885 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -713.056896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.056896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.056896 (E_RNA) where: Base-Base interactions energy: -478.490 where: short stacking energy: -197.744 Base-Backbone interact. energy: -0.138 local terms energy: -234.428283 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -57.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -652.703567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.703567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.703567 (E_RNA) where: Base-Base interactions energy: -441.355 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.618 local terms energy: -210.730394 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -647.856021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.856021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.856021 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -184.875 Base-Backbone interact. energy: -2.477 local terms energy: -218.936135 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -54.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -527.173501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.173501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.173501 (E_RNA) where: Base-Base interactions energy: -343.600 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.488 local terms energy: -183.085387 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -439.458371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.458371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.458371 (E_RNA) where: Base-Base interactions energy: -264.700 where: short stacking energy: -132.361 Base-Backbone interact. energy: 1.264 local terms energy: -176.022497 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -324.939789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.939789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.939789 (E_RNA) where: Base-Base interactions energy: -178.240 where: short stacking energy: -92.393 Base-Backbone interact. energy: -1.882 local terms energy: -144.817777 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -11.915 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: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -271.187567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.187567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.187567 (E_RNA) where: Base-Base interactions energy: -149.441 where: short stacking energy: -72.299 Base-Backbone interact. energy: -2.420 local terms energy: -119.326661 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -16.852 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: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -188.075691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.075691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.075691 (E_RNA) where: Base-Base interactions energy: -57.347 where: short stacking energy: -54.186 Base-Backbone interact. energy: -0.376 local terms energy: -130.352252 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: 5.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -783.266857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.266857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.266857 (E_RNA) where: Base-Base interactions energy: -564.195 where: short stacking energy: -197.683 Base-Backbone interact. energy: -0.820 local terms energy: -218.252136 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -732.703960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.703960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.703960 (E_RNA) where: Base-Base interactions energy: -513.933 where: short stacking energy: -210.892 Base-Backbone interact. energy: -0.754 local terms energy: -218.016983 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -60.165 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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -700.390024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.390024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.390024 (E_RNA) where: Base-Base interactions energy: -489.068 where: short stacking energy: -183.401 Base-Backbone interact. energy: -0.612 local terms energy: -210.709527 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -47.534 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: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -645.761848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.761848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.761848 (E_RNA) where: Base-Base interactions energy: -442.403 where: short stacking energy: -186.202 Base-Backbone interact. energy: 0.346 local terms energy: -203.704419 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -48.501 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: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -662.492554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.492554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.492554 (E_RNA) where: Base-Base interactions energy: -433.109 where: short stacking energy: -194.089 Base-Backbone interact. energy: -0.883 local terms energy: -228.500888 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -60.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -564.971472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.971472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.971472 (E_RNA) where: Base-Base interactions energy: -380.601 where: short stacking energy: -155.445 Base-Backbone interact. energy: -1.657 local terms energy: -182.713315 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -439.504528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.504528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.504528 (E_RNA) where: Base-Base interactions energy: -269.216 where: short stacking energy: -117.443 Base-Backbone interact. energy: -0.953 local terms energy: -169.335151 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -330.307521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.307521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.307521 (E_RNA) where: Base-Base interactions energy: -180.120 where: short stacking energy: -83.757 Base-Backbone interact. energy: 3.903 local terms energy: -154.090446 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -241.466055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.466055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.466055 (E_RNA) where: Base-Base interactions energy: -99.264 where: short stacking energy: -58.980 Base-Backbone interact. energy: -0.822 local terms energy: -141.379932 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -266.890601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.890601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.890601 (E_RNA) where: Base-Base interactions energy: -121.480 where: short stacking energy: -65.473 Base-Backbone interact. energy: -0.208 local terms energy: -145.203173 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -24.102 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: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -773.621411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.621411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.621411 (E_RNA) where: Base-Base interactions energy: -553.885 where: short stacking energy: -206.604 Base-Backbone interact. energy: 1.515 local terms energy: -221.251030 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -54.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -700.409027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.409027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.409027 (E_RNA) where: Base-Base interactions energy: -482.150 where: short stacking energy: -183.827 Base-Backbone interact. energy: -0.521 local terms energy: -217.738106 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -708.122767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.122767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.122767 (E_RNA) where: Base-Base interactions energy: -492.068 where: short stacking energy: -188.813 Base-Backbone interact. energy: -1.069 local terms energy: -214.985883 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -639.110084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.110084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.110084 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -195.981 Base-Backbone interact. energy: -0.750 local terms energy: -211.716944 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -52.647 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: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -623.848853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.848853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.848853 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -179.298 Base-Backbone interact. energy: -0.602 local terms energy: -209.707479 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -47.803 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: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -557.811565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.811565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.811565 (E_RNA) where: Base-Base interactions energy: -361.234 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.704 local terms energy: -195.873815 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -444.959575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.959575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.959575 (E_RNA) where: Base-Base interactions energy: -273.751 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.475 local terms energy: -170.734261 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -363.233869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.233869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.233869 (E_RNA) where: Base-Base interactions energy: -223.121 where: short stacking energy: -109.554 Base-Backbone interact. energy: -0.643 local terms energy: -139.470489 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -271.215764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.215764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.215764 (E_RNA) where: Base-Base interactions energy: -114.681 where: short stacking energy: -80.714 Base-Backbone interact. energy: -2.782 local terms energy: -153.753150 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -7.485 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: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -196.374070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.374070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.374070 (E_RNA) where: Base-Base interactions energy: -57.222 where: short stacking energy: -57.002 Base-Backbone interact. energy: -0.482 local terms energy: -138.669980 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -779.021682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.021682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.021682 (E_RNA) where: Base-Base interactions energy: -546.020 where: short stacking energy: -208.490 Base-Backbone interact. energy: -1.887 local terms energy: -231.115322 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -58.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -713.329358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.329358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.329358 (E_RNA) where: Base-Base interactions energy: -492.669 where: short stacking energy: -190.278 Base-Backbone interact. energy: -2.271 local terms energy: -218.390155 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -694.890273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.890273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.890273 (E_RNA) where: Base-Base interactions energy: -473.315 where: short stacking energy: -196.778 Base-Backbone interact. energy: -0.975 local terms energy: -220.600894 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -52.061 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: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -620.729495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.729495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.729495 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -185.487 Base-Backbone interact. energy: -1.259 local terms energy: -195.711330 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -44.764 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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -633.136814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.136814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.136814 (E_RNA) where: Base-Base interactions energy: -411.814 where: short stacking energy: -178.796 Base-Backbone interact. energy: -2.835 local terms energy: -218.487848 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -486.658529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.658529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.658529 (E_RNA) where: Base-Base interactions energy: -297.549 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.444 local terms energy: -188.665703 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -443.780207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.780207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.780207 (E_RNA) where: Base-Base interactions energy: -261.968 where: short stacking energy: -131.587 Base-Backbone interact. energy: -0.993 local terms energy: -180.818543 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -315.737824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.737824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.737824 (E_RNA) where: Base-Base interactions energy: -177.149 where: short stacking energy: -91.059 Base-Backbone interact. energy: 1.499 local terms energy: -140.088327 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -206.923098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.923098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.923098 (E_RNA) where: Base-Base interactions energy: -58.858 where: short stacking energy: -54.141 Base-Backbone interact. energy: 1.892 local terms energy: -149.957822 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -262.895742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.895742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.895742 (E_RNA) where: Base-Base interactions energy: -125.527 where: short stacking energy: -76.651 Base-Backbone interact. energy: 1.014 local terms energy: -138.381928 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -12.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -782.722451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.722451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.722451 (E_RNA) where: Base-Base interactions energy: -570.885 where: short stacking energy: -203.841 Base-Backbone interact. energy: 0.962 local terms energy: -212.799225 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -50.755 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: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -713.260398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.260398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.260398 (E_RNA) where: Base-Base interactions energy: -499.257 where: short stacking energy: -216.178 Base-Backbone interact. energy: -0.064 local terms energy: -213.938864 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -681.794238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.794238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.794238 (E_RNA) where: Base-Base interactions energy: -471.174 where: short stacking energy: -189.543 Base-Backbone interact. energy: -0.910 local terms energy: -209.710119 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -675.696068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.696068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.696068 (E_RNA) where: Base-Base interactions energy: -458.050 where: short stacking energy: -191.136 Base-Backbone interact. energy: -0.883 local terms energy: -216.763136 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -620.455670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.455670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.455670 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -174.086 Base-Backbone interact. energy: -1.137 local terms energy: -202.163173 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -53.093 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: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -493.712081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.712081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.712081 (E_RNA) where: Base-Base interactions energy: -317.133 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.670 local terms energy: -175.909516 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -422.159501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.159501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.159501 (E_RNA) where: Base-Base interactions energy: -250.000 where: short stacking energy: -122.958 Base-Backbone interact. energy: -0.758 local terms energy: -171.401382 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -341.529159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.529159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.529159 (E_RNA) where: Base-Base interactions energy: -189.080 where: short stacking energy: -108.481 Base-Backbone interact. energy: 0.234 local terms energy: -152.683335 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -20.218 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: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -234.575451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.575451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.575451 (E_RNA) where: Base-Base interactions energy: -102.176 where: short stacking energy: -84.102 Base-Backbone interact. energy: -2.239 local terms energy: -130.160489 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -257.590308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.590308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.590308 (E_RNA) where: Base-Base interactions energy: -121.890 where: short stacking energy: -66.046 Base-Backbone interact. energy: -0.890 local terms energy: -134.810561 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -807.230376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.230376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.230376 (E_RNA) where: Base-Base interactions energy: -573.945 where: short stacking energy: -210.496 Base-Backbone interact. energy: -0.967 local terms energy: -232.318212 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -57.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -719.216274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.216274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.216274 (E_RNA) where: Base-Base interactions energy: -507.525 where: short stacking energy: -204.279 Base-Backbone interact. energy: -0.046 local terms energy: -211.645248 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -690.216393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.216393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.216393 (E_RNA) where: Base-Base interactions energy: -464.126 where: short stacking energy: -203.193 Base-Backbone interact. energy: -2.634 local terms energy: -223.456454 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -64.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -666.791366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.791366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.791366 (E_RNA) where: Base-Base interactions energy: -454.110 where: short stacking energy: -189.386 Base-Backbone interact. energy: -0.603 local terms energy: -212.078576 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -629.946497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.946497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.946497 (E_RNA) where: Base-Base interactions energy: -429.252 where: short stacking energy: -183.675 Base-Backbone interact. energy: -1.375 local terms energy: -199.320068 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.936 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: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -505.937947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.937947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.937947 (E_RNA) where: Base-Base interactions energy: -317.943 where: short stacking energy: -157.448 Base-Backbone interact. energy: -1.741 local terms energy: -186.254405 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -389.189611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.189611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.189611 (E_RNA) where: Base-Base interactions energy: -206.131 where: short stacking energy: -109.149 Base-Backbone interact. energy: -1.416 local terms energy: -181.642643 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -409.306627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.306627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.306627 (E_RNA) where: Base-Base interactions energy: -244.139 where: short stacking energy: -122.905 Base-Backbone interact. energy: -0.456 local terms energy: -164.711953 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -18.797 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: 186 Temperature: 1.300000 Total energy: -312.853109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.853109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.853109 (E_RNA) where: Base-Base interactions energy: -193.957 where: short stacking energy: -78.951 Base-Backbone interact. energy: 1.472 local terms energy: -120.367835 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -225.117348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.117348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.117348 (E_RNA) where: Base-Base interactions energy: -99.262 where: short stacking energy: -66.451 Base-Backbone interact. energy: -0.627 local terms energy: -125.227941 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -19.489 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: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -797.341755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.341755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.341755 (E_RNA) where: Base-Base interactions energy: -569.671 where: short stacking energy: -207.879 Base-Backbone interact. energy: -1.463 local terms energy: -226.207484 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -56.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -724.399229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.399229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.399229 (E_RNA) where: Base-Base interactions energy: -504.190 where: short stacking energy: -190.209 Base-Backbone interact. energy: -1.556 local terms energy: -218.653642 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -683.695875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.695875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.695875 (E_RNA) where: Base-Base interactions energy: -460.134 where: short stacking energy: -206.948 Base-Backbone interact. energy: 2.665 local terms energy: -226.227121 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -52.730 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: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -663.852764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.852764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.852764 (E_RNA) where: Base-Base interactions energy: -444.444 where: short stacking energy: -189.089 Base-Backbone interact. energy: -0.188 local terms energy: -219.220563 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -55.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -638.735719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.735719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.735719 (E_RNA) where: Base-Base interactions energy: -445.778 where: short stacking energy: -175.897 Base-Backbone interact. energy: 5.226 local terms energy: -198.184308 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -495.414871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.414871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.414871 (E_RNA) where: Base-Base interactions energy: -306.191 where: short stacking energy: -139.092 Base-Backbone interact. energy: -1.102 local terms energy: -188.121961 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -345.651734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.651734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.651734 (E_RNA) where: Base-Base interactions energy: -189.463 where: short stacking energy: -95.205 Base-Backbone interact. energy: -0.570 local terms energy: -155.618872 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -11.175 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: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -418.344289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.344289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.344289 (E_RNA) where: Base-Base interactions energy: -247.043 where: short stacking energy: -127.732 Base-Backbone interact. energy: 0.120 local terms energy: -171.421424 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -290.177857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.177857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.177857 (E_RNA) where: Base-Base interactions energy: -152.832 where: short stacking energy: -78.959 Base-Backbone interact. energy: -1.680 local terms energy: -135.665991 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -233.925063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.925063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.925063 (E_RNA) where: Base-Base interactions energy: -113.609 where: short stacking energy: -67.377 Base-Backbone interact. energy: -0.665 local terms energy: -119.651211 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -784.365086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.365086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.365086 (E_RNA) where: Base-Base interactions energy: -563.577 where: short stacking energy: -200.868 Base-Backbone interact. energy: 0.541 local terms energy: -221.328582 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -733.118419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.118419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.118419 (E_RNA) where: Base-Base interactions energy: -499.152 where: short stacking energy: -211.982 Base-Backbone interact. energy: -1.033 local terms energy: -232.933463 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -55.397 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: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -668.301425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.301425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.301425 (E_RNA) where: Base-Base interactions energy: -456.886 where: short stacking energy: -187.302 Base-Backbone interact. energy: -1.207 local terms energy: -210.209040 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -50.829 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: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -656.192551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.192551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.192551 (E_RNA) where: Base-Base interactions energy: -446.768 where: short stacking energy: -184.905 Base-Backbone interact. energy: -0.291 local terms energy: -209.132801 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -642.899254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.899254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.899254 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -177.345 Base-Backbone interact. energy: 0.754 local terms energy: -208.006141 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -50.630 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: 188 Temperature: 1.150000 Total energy: -511.100754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.100754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.100754 (E_RNA) where: Base-Base interactions energy: -328.316 where: short stacking energy: -143.366 Base-Backbone interact. energy: -0.436 local terms energy: -182.349333 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -32.991 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -418.089433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.089433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.089433 (E_RNA) where: Base-Base interactions energy: -260.345 where: short stacking energy: -116.076 Base-Backbone interact. energy: -1.812 local terms energy: -155.932746 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -313.609897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.609897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.609897 (E_RNA) where: Base-Base interactions energy: -164.238 where: short stacking energy: -85.783 Base-Backbone interact. energy: 0.514 local terms energy: -149.885857 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -20.033 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: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -328.545629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.545629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.545629 (E_RNA) where: Base-Base interactions energy: -182.038 where: short stacking energy: -98.213 Base-Backbone interact. energy: -2.219 local terms energy: -144.288320 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -10.701 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: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -209.415760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.415760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.415760 (E_RNA) where: Base-Base interactions energy: -74.437 where: short stacking energy: -45.340 Base-Backbone interact. energy: 0.457 local terms energy: -135.436110 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: 7.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -799.604260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.604260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.604260 (E_RNA) where: Base-Base interactions energy: -557.959 where: short stacking energy: -209.027 Base-Backbone interact. energy: -1.075 local terms energy: -240.569826 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -57.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -728.405793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.405793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.405793 (E_RNA) where: Base-Base interactions energy: -488.677 where: short stacking energy: -198.914 Base-Backbone interact. energy: -0.901 local terms energy: -238.827687 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -59.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -667.704953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.704953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.704953 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -199.158 Base-Backbone interact. energy: -0.166 local terms energy: -225.821381 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -56.756 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: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -648.399566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.399566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.399566 (E_RNA) where: Base-Base interactions energy: -424.488 where: short stacking energy: -182.702 Base-Backbone interact. energy: -1.106 local terms energy: -222.804934 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -36.554 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: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -642.633176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.633176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.633176 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -173.605 Base-Backbone interact. energy: -1.018 local terms energy: -214.545339 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -459.149984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.149984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.149984 (E_RNA) where: Base-Base interactions energy: -292.274 where: short stacking energy: -140.128 Base-Backbone interact. energy: -0.633 local terms energy: -166.242838 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -439.799125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.799125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.799125 (E_RNA) where: Base-Base interactions energy: -279.049 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.493 local terms energy: -160.257095 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -26.580 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: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -353.314728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.314728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.314728 (E_RNA) where: Base-Base interactions energy: -203.159 where: short stacking energy: -95.796 Base-Backbone interact. energy: -0.172 local terms energy: -149.983706 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -279.848223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.848223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.848223 (E_RNA) where: Base-Base interactions energy: -132.279 where: short stacking energy: -68.447 Base-Backbone interact. energy: -1.579 local terms energy: -145.990145 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -184.772088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.772088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.772088 (E_RNA) where: Base-Base interactions energy: -68.735 where: short stacking energy: -63.198 Base-Backbone interact. energy: -0.497 local terms energy: -115.539669 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -3.560 tors. eta vs tors. theta energy: 2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -787.622785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.622785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.622785 (E_RNA) where: Base-Base interactions energy: -557.026 where: short stacking energy: -206.172 Base-Backbone interact. energy: 1.916 local terms energy: -232.513049 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -56.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -723.918719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.918719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.918719 (E_RNA) where: Base-Base interactions energy: -502.044 where: short stacking energy: -208.637 Base-Backbone interact. energy: 2.520 local terms energy: -224.394859 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -54.004 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: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -658.158666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.158666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.158666 (E_RNA) where: Base-Base interactions energy: -449.658 where: short stacking energy: -199.618 Base-Backbone interact. energy: -0.496 local terms energy: -208.004641 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -55.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -656.290540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.290540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.290540 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -189.413 Base-Backbone interact. energy: -1.818 local terms energy: -229.819062 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -56.249 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: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -589.584586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.584586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.584586 (E_RNA) where: Base-Base interactions energy: -379.226 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.834 local terms energy: -209.524421 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -452.793010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.793010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.793010 (E_RNA) where: Base-Base interactions energy: -272.688 where: short stacking energy: -132.395 Base-Backbone interact. energy: -0.409 local terms energy: -179.695356 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -420.293380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.293380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.293380 (E_RNA) where: Base-Base interactions energy: -260.879 where: short stacking energy: -128.020 Base-Backbone interact. energy: 0.531 local terms energy: -159.945489 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -332.941409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.941409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.941409 (E_RNA) where: Base-Base interactions energy: -175.902 where: short stacking energy: -87.663 Base-Backbone interact. energy: 0.436 local terms energy: -157.474985 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -282.310980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.310980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.310980 (E_RNA) where: Base-Base interactions energy: -146.393 where: short stacking energy: -71.364 Base-Backbone interact. energy: 1.570 local terms energy: -137.488224 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -204.316242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.316242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.316242 (E_RNA) where: Base-Base interactions energy: -63.612 where: short stacking energy: -60.259 Base-Backbone interact. energy: 2.806 local terms energy: -143.509396 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -28.267 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: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -790.637766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.637766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.637766 (E_RNA) where: Base-Base interactions energy: -558.793 where: short stacking energy: -193.913 Base-Backbone interact. energy: -2.509 local terms energy: -229.335348 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -58.420 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: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -726.686632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.686632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.686632 (E_RNA) where: Base-Base interactions energy: -496.790 where: short stacking energy: -199.114 Base-Backbone interact. energy: 0.730 local terms energy: -230.626490 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -57.664 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: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -717.161646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.161646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.161646 (E_RNA) where: Base-Base interactions energy: -500.960 where: short stacking energy: -198.428 Base-Backbone interact. energy: 0.383 local terms energy: -216.584969 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -665.012717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.012717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.012717 (E_RNA) where: Base-Base interactions energy: -445.792 where: short stacking energy: -191.610 Base-Backbone interact. energy: -0.755 local terms energy: -218.465947 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -54.584 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: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -580.542160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.542160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.542160 (E_RNA) where: Base-Base interactions energy: -391.844 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.449 local terms energy: -188.248869 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -484.145253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.145253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.145253 (E_RNA) where: Base-Base interactions energy: -295.669 where: short stacking energy: -141.273 Base-Backbone interact. energy: -0.639 local terms energy: -187.837259 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -24.696 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -461.985415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.985415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.985415 (E_RNA) where: Base-Base interactions energy: -284.703 where: short stacking energy: -144.848 Base-Backbone interact. energy: -1.482 local terms energy: -175.800755 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -343.336006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.336006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.336006 (E_RNA) where: Base-Base interactions energy: -195.457 where: short stacking energy: -93.198 Base-Backbone interact. energy: 0.452 local terms energy: -148.330937 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -292.152101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.152101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.152101 (E_RNA) where: Base-Base interactions energy: -164.257 where: short stacking energy: -94.446 Base-Backbone interact. energy: -0.920 local terms energy: -126.975251 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -188.604527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.604527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.604527 (E_RNA) where: Base-Base interactions energy: -57.510 where: short stacking energy: -52.930 Base-Backbone interact. energy: -0.553 local terms energy: -130.541849 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -785.772268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.772268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.772268 (E_RNA) where: Base-Base interactions energy: -555.140 where: short stacking energy: -209.906 Base-Backbone interact. energy: -3.728 local terms energy: -226.904294 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -56.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -730.999039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.999039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.999039 (E_RNA) where: Base-Base interactions energy: -486.318 where: short stacking energy: -190.141 Base-Backbone interact. energy: -2.188 local terms energy: -242.493360 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -55.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -693.134848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.134848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.134848 (E_RNA) where: Base-Base interactions energy: -484.171 where: short stacking energy: -189.055 Base-Backbone interact. energy: -2.015 local terms energy: -206.948832 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -19.460 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: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -630.821840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.821840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.821840 (E_RNA) where: Base-Base interactions energy: -438.363 where: short stacking energy: -174.370 Base-Backbone interact. energy: -0.323 local terms energy: -192.135285 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -594.209128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.209128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.209128 (E_RNA) where: Base-Base interactions energy: -391.778 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.467 local terms energy: -201.964272 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -36.560 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: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -482.125346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.125346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.125346 (E_RNA) where: Base-Base interactions energy: -285.443 where: short stacking energy: -143.651 Base-Backbone interact. energy: -1.182 local terms energy: -195.501149 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -38.942 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: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -443.088985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.088985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.088985 (E_RNA) where: Base-Base interactions energy: -284.694 where: short stacking energy: -124.837 Base-Backbone interact. energy: -1.664 local terms energy: -156.730639 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -18.788 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: 192 Temperature: 1.250000 Total energy: -319.059039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.059039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.059039 (E_RNA) where: Base-Base interactions energy: -170.245 where: short stacking energy: -87.982 Base-Backbone interact. energy: -2.204 local terms energy: -146.610402 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -311.187698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.187698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.187698 (E_RNA) where: Base-Base interactions energy: -166.700 where: short stacking energy: -85.044 Base-Backbone interact. energy: 1.396 local terms energy: -145.883430 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -199.968879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.968879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.968879 (E_RNA) where: Base-Base interactions energy: -63.704 where: short stacking energy: -53.350 Base-Backbone interact. energy: -1.073 local terms energy: -135.192341 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -4.651 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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -791.131858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.131858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.131858 (E_RNA) where: Base-Base interactions energy: -553.925 where: short stacking energy: -197.169 Base-Backbone interact. energy: -1.549 local terms energy: -235.657506 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -59.070 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: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -747.001431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.001431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.001431 (E_RNA) where: Base-Base interactions energy: -510.807 where: short stacking energy: -214.501 Base-Backbone interact. energy: -0.315 local terms energy: -235.879616 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -711.105344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.105344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.105344 (E_RNA) where: Base-Base interactions energy: -492.154 where: short stacking energy: -204.507 Base-Backbone interact. energy: -1.261 local terms energy: -217.690312 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -24.125 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: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -655.385417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.385417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.385417 (E_RNA) where: Base-Base interactions energy: -440.716 where: short stacking energy: -183.431 Base-Backbone interact. energy: 1.019 local terms energy: -215.688193 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -629.349786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.349786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.349786 (E_RNA) where: Base-Base interactions energy: -434.547 where: short stacking energy: -191.027 Base-Backbone interact. energy: -0.214 local terms energy: -194.588671 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -489.776916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.776916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.776916 (E_RNA) where: Base-Base interactions energy: -303.187 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.693 local terms energy: -185.897365 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -34.079 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: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -457.779478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.779478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.779478 (E_RNA) where: Base-Base interactions energy: -286.440 where: short stacking energy: -108.466 Base-Backbone interact. energy: -0.593 local terms energy: -170.746694 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -328.656519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.656519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.656519 (E_RNA) where: Base-Base interactions energy: -168.404 where: short stacking energy: -98.324 Base-Backbone interact. energy: -0.219 local terms energy: -160.033362 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -303.418878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.418878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.418878 (E_RNA) where: Base-Base interactions energy: -176.377 where: short stacking energy: -92.136 Base-Backbone interact. energy: -0.417 local terms energy: -126.625289 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -13.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -198.005347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.005347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.005347 (E_RNA) where: Base-Base interactions energy: -61.871 where: short stacking energy: -53.889 Base-Backbone interact. energy: 1.395 local terms energy: -137.528705 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -4.174 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: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -795.624023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.624023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.624023 (E_RNA) where: Base-Base interactions energy: -580.334 where: short stacking energy: -201.472 Base-Backbone interact. energy: -0.500 local terms energy: -214.789905 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -741.962182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.962182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.962182 (E_RNA) where: Base-Base interactions energy: -519.231 where: short stacking energy: -215.037 Base-Backbone interact. energy: -1.087 local terms energy: -221.644035 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -727.664764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.664764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.664764 (E_RNA) where: Base-Base interactions energy: -517.620 where: short stacking energy: -188.463 Base-Backbone interact. energy: -0.591 local terms energy: -209.453618 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -647.149676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.149676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.149676 (E_RNA) where: Base-Base interactions energy: -424.657 where: short stacking energy: -189.728 Base-Backbone interact. energy: -1.305 local terms energy: -221.187712 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -50.966 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: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -639.745299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.745299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.745299 (E_RNA) where: Base-Base interactions energy: -442.800 where: short stacking energy: -195.987 Base-Backbone interact. energy: -0.563 local terms energy: -196.381954 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -479.967103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.967103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.967103 (E_RNA) where: Base-Base interactions energy: -301.817 where: short stacking energy: -136.830 Base-Backbone interact. energy: 0.263 local terms energy: -178.413382 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -419.886613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.886613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.886613 (E_RNA) where: Base-Base interactions energy: -252.954 where: short stacking energy: -115.942 Base-Backbone interact. energy: -1.341 local terms energy: -165.591296 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -323.970666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.970666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.970666 (E_RNA) where: Base-Base interactions energy: -173.993 where: short stacking energy: -90.918 Base-Backbone interact. energy: -1.757 local terms energy: -148.220088 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -8.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -296.201114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.201114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.201114 (E_RNA) where: Base-Base interactions energy: -156.929 where: short stacking energy: -96.571 Base-Backbone interact. energy: 1.791 local terms energy: -141.062817 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -206.408377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.408377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.408377 (E_RNA) where: Base-Base interactions energy: -66.095 where: short stacking energy: -56.041 Base-Backbone interact. energy: -1.406 local terms energy: -138.907928 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: 3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -808.901916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.901916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.901916 (E_RNA) where: Base-Base interactions energy: -583.599 where: short stacking energy: -206.029 Base-Backbone interact. energy: 1.553 local terms energy: -226.856344 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -51.606 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: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -728.844015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.844015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.844015 (E_RNA) where: Base-Base interactions energy: -500.196 where: short stacking energy: -185.515 Base-Backbone interact. energy: -1.093 local terms energy: -227.555818 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -53.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -703.151496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.151496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.151496 (E_RNA) where: Base-Base interactions energy: -500.265 where: short stacking energy: -196.796 Base-Backbone interact. energy: -0.516 local terms energy: -202.370839 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -45.148 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: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -644.961131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.961131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.961131 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -197.227 Base-Backbone interact. energy: -1.144 local terms energy: -209.505191 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -56.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -641.066276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.066276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.066276 (E_RNA) where: Base-Base interactions energy: -413.156 where: short stacking energy: -174.359 Base-Backbone interact. energy: -0.890 local terms energy: -227.019584 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -27.169 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: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -448.052206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.052206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.052206 (E_RNA) where: Base-Base interactions energy: -264.186 where: short stacking energy: -121.495 Base-Backbone interact. energy: -1.647 local terms energy: -182.219247 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -464.560885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.560885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.560885 (E_RNA) where: Base-Base interactions energy: -281.300 where: short stacking energy: -134.580 Base-Backbone interact. energy: 1.762 local terms energy: -185.022536 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -30.638 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: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -357.796543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.796543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.796543 (E_RNA) where: Base-Base interactions energy: -227.364 where: short stacking energy: -118.653 Base-Backbone interact. energy: -0.467 local terms energy: -129.964905 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -16.629 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: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -309.729457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.729457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.729457 (E_RNA) where: Base-Base interactions energy: -164.532 where: short stacking energy: -97.325 Base-Backbone interact. energy: -0.850 local terms energy: -144.347224 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -200.710163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.710163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.710163 (E_RNA) where: Base-Base interactions energy: -72.089 where: short stacking energy: -52.175 Base-Backbone interact. energy: 0.545 local terms energy: -129.166865 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -22.405 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: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -762.780482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.780482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.780482 (E_RNA) where: Base-Base interactions energy: -530.022 where: short stacking energy: -218.249 Base-Backbone interact. energy: -0.833 local terms energy: -231.925326 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -785.021525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.021525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.021525 (E_RNA) where: Base-Base interactions energy: -568.655 where: short stacking energy: -188.411 Base-Backbone interact. energy: 0.823 local terms energy: -217.189090 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -699.692350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.692350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.692350 (E_RNA) where: Base-Base interactions energy: -476.247 where: short stacking energy: -181.471 Base-Backbone interact. energy: -0.295 local terms energy: -223.150986 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -648.205731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.205731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.205731 (E_RNA) where: Base-Base interactions energy: -442.929 where: short stacking energy: -190.750 Base-Backbone interact. energy: -1.380 local terms energy: -203.896637 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -627.991317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.991317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.991317 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -177.629 Base-Backbone interact. energy: 1.189 local terms energy: -214.491145 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -439.304362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.304362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.304362 (E_RNA) where: Base-Base interactions energy: -265.249 where: short stacking energy: -133.406 Base-Backbone interact. energy: -1.871 local terms energy: -172.183923 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -424.500797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.500797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.500797 (E_RNA) where: Base-Base interactions energy: -247.833 where: short stacking energy: -119.946 Base-Backbone interact. energy: -0.419 local terms energy: -176.248971 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -346.166844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.166844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.166844 (E_RNA) where: Base-Base interactions energy: -183.325 where: short stacking energy: -92.636 Base-Backbone interact. energy: -0.049 local terms energy: -162.793378 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -295.821681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.821681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.821681 (E_RNA) where: Base-Base interactions energy: -168.630 where: short stacking energy: -91.606 Base-Backbone interact. energy: -2.114 local terms energy: -125.077779 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -206.310639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.310639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.310639 (E_RNA) where: Base-Base interactions energy: -82.143 where: short stacking energy: -67.854 Base-Backbone interact. energy: -1.847 local terms energy: -122.320274 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: 4.479 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: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -768.901335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.901335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.901335 (E_RNA) where: Base-Base interactions energy: -546.773 where: short stacking energy: -206.056 Base-Backbone interact. energy: 0.896 local terms energy: -223.024591 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -793.097772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.097772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.097772 (E_RNA) where: Base-Base interactions energy: -560.644 where: short stacking energy: -196.123 Base-Backbone interact. energy: -1.823 local terms energy: -230.630414 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -53.631 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: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -704.899640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.899640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.899640 (E_RNA) where: Base-Base interactions energy: -491.354 where: short stacking energy: -200.367 Base-Backbone interact. energy: 0.796 local terms energy: -214.342025 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -55.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -670.716456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.716456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.716456 (E_RNA) where: Base-Base interactions energy: -450.540 where: short stacking energy: -203.809 Base-Backbone interact. energy: -0.441 local terms energy: -219.735170 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -60.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -648.468037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.468037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.468037 (E_RNA) where: Base-Base interactions energy: -437.117 where: short stacking energy: -186.629 Base-Backbone interact. energy: 0.228 local terms energy: -211.579318 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -479.180862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.180862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.180862 (E_RNA) where: Base-Base interactions energy: -298.893 where: short stacking energy: -125.303 Base-Backbone interact. energy: -0.457 local terms energy: -179.830903 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -30.933 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: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -408.190353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.190353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.190353 (E_RNA) where: Base-Base interactions energy: -256.996 where: short stacking energy: -121.934 Base-Backbone interact. energy: -1.096 local terms energy: -150.098698 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -289.293426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.293426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.293426 (E_RNA) where: Base-Base interactions energy: -146.975 where: short stacking energy: -69.410 Base-Backbone interact. energy: -1.324 local terms energy: -140.994427 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -308.097593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.097593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.097593 (E_RNA) where: Base-Base interactions energy: -162.868 where: short stacking energy: -78.825 Base-Backbone interact. energy: -3.177 local terms energy: -142.052147 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -196.411712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.411712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.411712 (E_RNA) where: Base-Base interactions energy: -76.367 where: short stacking energy: -57.544 Base-Backbone interact. energy: -0.705 local terms energy: -119.338901 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: 2.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -785.020275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.020275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.020275 (E_RNA) where: Base-Base interactions energy: -557.378 where: short stacking energy: -197.425 Base-Backbone interact. energy: -1.025 local terms energy: -226.617382 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -57.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -744.490586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.490586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.490586 (E_RNA) where: Base-Base interactions energy: -516.321 where: short stacking energy: -211.016 Base-Backbone interact. energy: -0.262 local terms energy: -227.907600 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -695.430419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.430419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.430419 (E_RNA) where: Base-Base interactions energy: -458.107 where: short stacking energy: -197.359 Base-Backbone interact. energy: -0.125 local terms energy: -237.198213 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -61.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -706.431970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.431970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.431970 (E_RNA) where: Base-Base interactions energy: -489.001 where: short stacking energy: -198.679 Base-Backbone interact. energy: 0.373 local terms energy: -217.803784 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -52.490 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: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -628.227599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.227599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.227599 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.477 local terms energy: -214.822175 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -29.730 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: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -524.852625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.852625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.852625 (E_RNA) where: Base-Base interactions energy: -342.335 where: short stacking energy: -132.760 Base-Backbone interact. energy: -1.188 local terms energy: -181.329918 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -486.288522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.288522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.288522 (E_RNA) where: Base-Base interactions energy: -300.501 where: short stacking energy: -128.615 Base-Backbone interact. energy: 0.917 local terms energy: -186.704681 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -293.193550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.193550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.193550 (E_RNA) where: Base-Base interactions energy: -149.909 where: short stacking energy: -84.851 Base-Backbone interact. energy: -0.656 local terms energy: -142.627928 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -5.626 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: 198 Temperature: 1.300000 Total energy: -285.396904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.396904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.396904 (E_RNA) where: Base-Base interactions energy: -131.216 where: short stacking energy: -72.466 Base-Backbone interact. energy: -1.475 local terms energy: -152.706148 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -228.290881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.290881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.290881 (E_RNA) where: Base-Base interactions energy: -117.700 where: short stacking energy: -58.152 Base-Backbone interact. energy: -1.098 local terms energy: -109.492592 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: 7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -792.168663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.168663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.168663 (E_RNA) where: Base-Base interactions energy: -572.527 where: short stacking energy: -199.895 Base-Backbone interact. energy: -1.051 local terms energy: -218.590004 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -53.956 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: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -733.607030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.607030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.607030 (E_RNA) where: Base-Base interactions energy: -509.074 where: short stacking energy: -217.879 Base-Backbone interact. energy: 0.023 local terms energy: -224.555559 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -62.107 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: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -706.087870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.087870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.087870 (E_RNA) where: Base-Base interactions energy: -479.437 where: short stacking energy: -215.718 Base-Backbone interact. energy: -0.817 local terms energy: -225.833310 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -677.054657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.054657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.054657 (E_RNA) where: Base-Base interactions energy: -478.277 where: short stacking energy: -192.813 Base-Backbone interact. energy: 4.923 local terms energy: -203.701009 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -619.803233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.803233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.803233 (E_RNA) where: Base-Base interactions energy: -423.190 where: short stacking energy: -174.087 Base-Backbone interact. energy: 1.212 local terms energy: -197.825461 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -55.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -476.093199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.093199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.093199 (E_RNA) where: Base-Base interactions energy: -284.474 where: short stacking energy: -137.736 Base-Backbone interact. energy: -3.271 local terms energy: -188.347888 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -469.351882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.351882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.351882 (E_RNA) where: Base-Base interactions energy: -291.751 where: short stacking energy: -135.078 Base-Backbone interact. energy: 1.173 local terms energy: -178.773594 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -320.333910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.333910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.333910 (E_RNA) where: Base-Base interactions energy: -164.875 where: short stacking energy: -80.946 Base-Backbone interact. energy: -0.378 local terms energy: -155.081124 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -5.833 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: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -298.866716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.866716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.866716 (E_RNA) where: Base-Base interactions energy: -154.567 where: short stacking energy: -84.247 Base-Backbone interact. energy: -0.993 local terms energy: -143.307201 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: 3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -264.156997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.156997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.156997 (E_RNA) where: Base-Base interactions energy: -144.832 where: short stacking energy: -95.306 Base-Backbone interact. energy: 0.936 local terms energy: -120.260826 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -782.439821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.439821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.439821 (E_RNA) where: Base-Base interactions energy: -553.168 where: short stacking energy: -216.005 Base-Backbone interact. energy: -0.146 local terms energy: -229.126292 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -58.946 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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -744.360980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.360980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.360980 (E_RNA) where: Base-Base interactions energy: -521.784 where: short stacking energy: -211.720 Base-Backbone interact. energy: -1.015 local terms energy: -221.562004 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -67.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -675.939441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.939441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.939441 (E_RNA) where: Base-Base interactions energy: -446.987 where: short stacking energy: -183.917 Base-Backbone interact. energy: -0.310 local terms energy: -228.642238 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -57.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -649.372487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.372487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.372487 (E_RNA) where: Base-Base interactions energy: -446.784 where: short stacking energy: -163.142 Base-Backbone interact. energy: 0.264 local terms energy: -202.851989 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -652.041763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.041763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.041763 (E_RNA) where: Base-Base interactions energy: -438.786 where: short stacking energy: -182.579 Base-Backbone interact. energy: -0.545 local terms energy: -212.711171 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -59.220 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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -482.465294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.465294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.465294 (E_RNA) where: Base-Base interactions energy: -294.806 where: short stacking energy: -134.637 Base-Backbone interact. energy: -1.545 local terms energy: -186.115013 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -446.932704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.932704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.932704 (E_RNA) where: Base-Base interactions energy: -260.194 where: short stacking energy: -103.104 Base-Backbone interact. energy: -1.469 local terms energy: -185.270272 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -32.139 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -374.750341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.750341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.750341 (E_RNA) where: Base-Base interactions energy: -220.361 where: short stacking energy: -119.818 Base-Backbone interact. energy: -2.081 local terms energy: -152.308755 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -21.804 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: 200 Temperature: 1.300000 Total energy: -293.417345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.417345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.417345 (E_RNA) where: Base-Base interactions energy: -158.961 where: short stacking energy: -71.050 Base-Backbone interact. energy: -2.168 local terms energy: -132.288477 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -282.076872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.076872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.076872 (E_RNA) where: Base-Base interactions energy: -147.984 where: short stacking energy: -80.374 Base-Backbone interact. energy: -0.248 local terms energy: -133.844797 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -788.061568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.061568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.061568 (E_RNA) where: Base-Base interactions energy: -557.790 where: short stacking energy: -195.378 Base-Backbone interact. energy: 0.730 local terms energy: -231.001517 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -747.416009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.416009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.416009 (E_RNA) where: Base-Base interactions energy: -518.094 where: short stacking energy: -210.020 Base-Backbone interact. energy: 0.435 local terms energy: -229.756733 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -682.434002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.434002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.434002 (E_RNA) where: Base-Base interactions energy: -471.832 where: short stacking energy: -201.166 Base-Backbone interact. energy: -1.908 local terms energy: -208.693338 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -29.069 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -689.299014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.299014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.299014 (E_RNA) where: Base-Base interactions energy: -470.610 where: short stacking energy: -192.434 Base-Backbone interact. energy: 0.042 local terms energy: -218.731491 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -663.311517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.311517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.311517 (E_RNA) where: Base-Base interactions energy: -431.642 where: short stacking energy: -181.604 Base-Backbone interact. energy: -2.032 local terms energy: -229.637769 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -57.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -449.642726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.642726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.642726 (E_RNA) where: Base-Base interactions energy: -272.311 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.502 local terms energy: -176.829310 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -436.475602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.475602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.475602 (E_RNA) where: Base-Base interactions energy: -274.983 where: short stacking energy: -125.840 Base-Backbone interact. energy: 2.133 local terms energy: -163.625407 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -370.241971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.241971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.241971 (E_RNA) where: Base-Base interactions energy: -218.770 where: short stacking energy: -109.991 Base-Backbone interact. energy: -2.371 local terms energy: -149.100263 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -21.013 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: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -362.351770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.351770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.351770 (E_RNA) where: Base-Base interactions energy: -203.064 where: short stacking energy: -111.499 Base-Backbone interact. energy: -0.589 local terms energy: -158.698760 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -270.496127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.496127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.496127 (E_RNA) where: Base-Base interactions energy: -129.396 where: short stacking energy: -78.234 Base-Backbone interact. energy: -0.498 local terms energy: -140.601502 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -780.295801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.295801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.295801 (E_RNA) where: Base-Base interactions energy: -549.440 where: short stacking energy: -192.148 Base-Backbone interact. energy: -1.108 local terms energy: -229.747856 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -56.271 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -742.786990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.786990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.786990 (E_RNA) where: Base-Base interactions energy: -507.908 where: short stacking energy: -208.676 Base-Backbone interact. energy: -1.766 local terms energy: -233.112751 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -691.968058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.968058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.968058 (E_RNA) where: Base-Base interactions energy: -471.064 where: short stacking energy: -180.384 Base-Backbone interact. energy: 1.108 local terms energy: -222.012274 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -661.596457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.596457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.596457 (E_RNA) where: Base-Base interactions energy: -443.427 where: short stacking energy: -200.173 Base-Backbone interact. energy: 2.717 local terms energy: -220.886203 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -641.376622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.376622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.376622 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -191.316 Base-Backbone interact. energy: -1.019 local terms energy: -216.414203 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -442.211613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.211613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.211613 (E_RNA) where: Base-Base interactions energy: -267.404 where: short stacking energy: -122.815 Base-Backbone interact. energy: -0.506 local terms energy: -174.301578 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -465.531565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.531565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.531565 (E_RNA) where: Base-Base interactions energy: -286.114 where: short stacking energy: -124.846 Base-Backbone interact. energy: -0.582 local terms energy: -178.835123 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -378.817703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.817703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.817703 (E_RNA) where: Base-Base interactions energy: -227.118 where: short stacking energy: -106.591 Base-Backbone interact. energy: 1.256 local terms energy: -152.955855 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -14.420 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: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -356.703612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.703612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.703612 (E_RNA) where: Base-Base interactions energy: -200.874 where: short stacking energy: -94.814 Base-Backbone interact. energy: -0.578 local terms energy: -155.251689 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -282.027195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.027195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.027195 (E_RNA) where: Base-Base interactions energy: -154.229 where: short stacking energy: -89.285 Base-Backbone interact. energy: 3.348 local terms energy: -131.146541 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -781.005179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.005179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.005179 (E_RNA) where: Base-Base interactions energy: -557.726 where: short stacking energy: -205.105 Base-Backbone interact. energy: -0.734 local terms energy: -222.545722 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -55.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -714.487155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.487155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.487155 (E_RNA) where: Base-Base interactions energy: -500.774 where: short stacking energy: -191.872 Base-Backbone interact. energy: -1.707 local terms energy: -212.006476 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -714.513391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.513391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.513391 (E_RNA) where: Base-Base interactions energy: -488.591 where: short stacking energy: -205.953 Base-Backbone interact. energy: -0.746 local terms energy: -225.176510 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -58.134 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: 203 Temperature: 1.050000 Total energy: -630.274435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.274435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.274435 (E_RNA) where: Base-Base interactions energy: -412.416 where: short stacking energy: -169.642 Base-Backbone interact. energy: -2.112 local terms energy: -215.746974 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -49.038 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: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -656.386440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.386440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.386440 (E_RNA) where: Base-Base interactions energy: -429.815 where: short stacking energy: -199.827 Base-Backbone interact. energy: -2.248 local terms energy: -224.323569 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -476.889155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.889155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.889155 (E_RNA) where: Base-Base interactions energy: -317.993 where: short stacking energy: -148.096 Base-Backbone interact. energy: -1.554 local terms energy: -157.342915 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -28.346 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: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -429.751223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.751223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.751223 (E_RNA) where: Base-Base interactions energy: -253.649 where: short stacking energy: -125.580 Base-Backbone interact. energy: -0.963 local terms energy: -175.139249 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -384.430472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.430472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.430472 (E_RNA) where: Base-Base interactions energy: -242.522 where: short stacking energy: -102.054 Base-Backbone interact. energy: 3.830 local terms energy: -145.738772 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -376.752477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.752477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.752477 (E_RNA) where: Base-Base interactions energy: -232.952 where: short stacking energy: -114.558 Base-Backbone interact. energy: 1.248 local terms energy: -145.048209 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -285.009946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.009946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.009946 (E_RNA) where: Base-Base interactions energy: -143.170 where: short stacking energy: -72.283 Base-Backbone interact. energy: -0.021 local terms energy: -141.818590 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -773.838649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.838649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.838649 (E_RNA) where: Base-Base interactions energy: -552.664 where: short stacking energy: -203.703 Base-Backbone interact. energy: -2.177 local terms energy: -218.997479 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -716.958882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.958882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.958882 (E_RNA) where: Base-Base interactions energy: -489.651 where: short stacking energy: -186.625 Base-Backbone interact. energy: -0.560 local terms energy: -226.747245 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -54.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -704.850921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.850921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.850921 (E_RNA) where: Base-Base interactions energy: -490.651 where: short stacking energy: -188.254 Base-Backbone interact. energy: -0.559 local terms energy: -213.640677 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -58.325 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: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -643.726550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.726550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.726550 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -179.589 Base-Backbone interact. energy: 0.129 local terms energy: -203.444102 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -50.698 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: 204 Temperature: 1.100000 Total energy: -630.371318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.371318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.371318 (E_RNA) where: Base-Base interactions energy: -423.934 where: short stacking energy: -189.755 Base-Backbone interact. energy: -2.228 local terms energy: -204.209278 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -47.673 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: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -507.348279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.348279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.348279 (E_RNA) where: Base-Base interactions energy: -332.181 where: short stacking energy: -139.376 Base-Backbone interact. energy: -0.077 local terms energy: -175.090461 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -425.464843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.464843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.464843 (E_RNA) where: Base-Base interactions energy: -255.711 where: short stacking energy: -128.385 Base-Backbone interact. energy: -0.684 local terms energy: -169.070238 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -32.265 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: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -402.658767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.658767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.658767 (E_RNA) where: Base-Base interactions energy: -247.370 where: short stacking energy: -110.819 Base-Backbone interact. energy: 1.424 local terms energy: -156.713179 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -307.646609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.646609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.646609 (E_RNA) where: Base-Base interactions energy: -175.469 where: short stacking energy: -83.943 Base-Backbone interact. energy: -0.817 local terms energy: -131.359809 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -4.382 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: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -360.406845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.406845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.406845 (E_RNA) where: Base-Base interactions energy: -219.624 where: short stacking energy: -106.891 Base-Backbone interact. energy: 0.227 local terms energy: -141.009829 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -20.199 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: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -780.743048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.743048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.743048 (E_RNA) where: Base-Base interactions energy: -552.954 where: short stacking energy: -198.387 Base-Backbone interact. energy: -2.208 local terms energy: -225.581188 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -60.210 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: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -744.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.313589 (E_RNA) where: Base-Base interactions energy: -505.835 where: short stacking energy: -205.838 Base-Backbone interact. energy: -0.926 local terms energy: -237.552260 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -62.663 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: 205 Temperature: 1.000000 Total energy: -699.634197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.634197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.634197 (E_RNA) where: Base-Base interactions energy: -490.587 where: short stacking energy: -174.624 Base-Backbone interact. energy: 0.931 local terms energy: -209.978080 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -666.356705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.356705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.356705 (E_RNA) where: Base-Base interactions energy: -450.116 where: short stacking energy: -201.503 Base-Backbone interact. energy: -0.644 local terms energy: -215.596626 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -53.247 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: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -645.189169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.189169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.189169 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -196.367 Base-Backbone interact. energy: -1.839 local terms energy: -210.631243 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -54.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -487.200854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.200854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.200854 (E_RNA) where: Base-Base interactions energy: -328.294 where: short stacking energy: -140.701 Base-Backbone interact. energy: 0.559 local terms energy: -159.466160 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -389.590881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.590881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.590881 (E_RNA) where: Base-Base interactions energy: -227.360 where: short stacking energy: -117.357 Base-Backbone interact. energy: -1.077 local terms energy: -161.153987 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -403.620444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.620444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.620444 (E_RNA) where: Base-Base interactions energy: -248.253 where: short stacking energy: -115.879 Base-Backbone interact. energy: -0.277 local terms energy: -155.090280 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -26.752 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: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -308.005637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.005637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.005637 (E_RNA) where: Base-Base interactions energy: -169.561 where: short stacking energy: -89.752 Base-Backbone interact. energy: 0.253 local terms energy: -138.697051 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -321.292627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.292627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.292627 (E_RNA) where: Base-Base interactions energy: -182.581 where: short stacking energy: -88.353 Base-Backbone interact. energy: 2.080 local terms energy: -140.791527 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -8.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -787.172560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.172560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.172560 (E_RNA) where: Base-Base interactions energy: -553.090 where: short stacking energy: -203.843 Base-Backbone interact. energy: -2.957 local terms energy: -231.125758 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -59.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -757.505029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.505029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.505029 (E_RNA) where: Base-Base interactions energy: -514.776 where: short stacking energy: -218.655 Base-Backbone interact. energy: -0.569 local terms energy: -242.159737 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -69.270 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: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -669.314283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.314283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.314283 (E_RNA) where: Base-Base interactions energy: -461.419 where: short stacking energy: -198.871 Base-Backbone interact. energy: -0.488 local terms energy: -207.407481 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -23.570 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: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -667.682394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.682394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.682394 (E_RNA) where: Base-Base interactions energy: -459.895 where: short stacking energy: -189.037 Base-Backbone interact. energy: 1.534 local terms energy: -209.320896 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -627.261135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.261135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.261135 (E_RNA) where: Base-Base interactions energy: -417.666 where: short stacking energy: -181.524 Base-Backbone interact. energy: -3.323 local terms energy: -206.272219 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -27.279 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: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -436.063963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.063963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.063963 (E_RNA) where: Base-Base interactions energy: -260.212 where: short stacking energy: -112.681 Base-Backbone interact. energy: -0.151 local terms energy: -175.701563 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -412.460826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.460826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.460826 (E_RNA) where: Base-Base interactions energy: -251.512 where: short stacking energy: -112.072 Base-Backbone interact. energy: -0.835 local terms energy: -160.113915 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -369.848705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.848705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.848705 (E_RNA) where: Base-Base interactions energy: -208.517 where: short stacking energy: -103.642 Base-Backbone interact. energy: -0.999 local terms energy: -160.333140 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -13.984 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: 206 Temperature: 1.300000 Total energy: -308.909941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.909941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.909941 (E_RNA) where: Base-Base interactions energy: -163.440 where: short stacking energy: -74.621 Base-Backbone interact. energy: 2.937 local terms energy: -148.407095 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -262.412171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.412171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.412171 (E_RNA) where: Base-Base interactions energy: -130.018 where: short stacking energy: -73.417 Base-Backbone interact. energy: -0.826 local terms energy: -131.568307 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -777.359534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.359534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.359534 (E_RNA) where: Base-Base interactions energy: -545.154 where: short stacking energy: -206.420 Base-Backbone interact. energy: -0.812 local terms energy: -231.393016 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -54.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -771.673910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.673910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.673910 (E_RNA) where: Base-Base interactions energy: -530.430 where: short stacking energy: -217.149 Base-Backbone interact. energy: -0.439 local terms energy: -240.804774 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -66.931 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: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -648.749254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.749254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.749254 (E_RNA) where: Base-Base interactions energy: -443.296 where: short stacking energy: -182.097 Base-Backbone interact. energy: 1.690 local terms energy: -207.143158 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -652.294948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.294948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.294948 (E_RNA) where: Base-Base interactions energy: -449.030 where: short stacking energy: -171.873 Base-Backbone interact. energy: -1.687 local terms energy: -201.578036 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -622.408615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.408615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.408615 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -172.154 Base-Backbone interact. energy: -2.922 local terms energy: -207.186413 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -47.482 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: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -472.228640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.228640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.228640 (E_RNA) where: Base-Base interactions energy: -297.029 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.858 local terms energy: -174.342277 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -416.492955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.492955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.492955 (E_RNA) where: Base-Base interactions energy: -249.736 where: short stacking energy: -118.199 Base-Backbone interact. energy: 0.055 local terms energy: -166.811903 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -36.119 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: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -301.495172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.495172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.495172 (E_RNA) where: Base-Base interactions energy: -157.148 where: short stacking energy: -75.618 Base-Backbone interact. energy: -0.621 local terms energy: -143.726368 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -338.767934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.767934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.767934 (E_RNA) where: Base-Base interactions energy: -202.082 where: short stacking energy: -100.056 Base-Backbone interact. energy: 0.976 local terms energy: -137.661998 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -11.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -291.912598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.912598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.912598 (E_RNA) where: Base-Base interactions energy: -147.874 where: short stacking energy: -87.957 Base-Backbone interact. energy: 0.055 local terms energy: -144.093825 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -10.200 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: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -768.458743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.458743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.458743 (E_RNA) where: Base-Base interactions energy: -550.047 where: short stacking energy: -194.696 Base-Backbone interact. energy: -2.035 local terms energy: -216.376118 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -745.719379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.719379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.719379 (E_RNA) where: Base-Base interactions energy: -519.042 where: short stacking energy: -203.574 Base-Backbone interact. energy: -1.498 local terms energy: -225.179844 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -62.588 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: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -677.950103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.950103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.950103 (E_RNA) where: Base-Base interactions energy: -480.004 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.126 local terms energy: -197.821055 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -609.360580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.360580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.360580 (E_RNA) where: Base-Base interactions energy: -404.056 where: short stacking energy: -183.158 Base-Backbone interact. energy: -0.858 local terms energy: -204.446992 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -54.405 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: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -618.221924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.221924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.221924 (E_RNA) where: Base-Base interactions energy: -416.673 where: short stacking energy: -178.940 Base-Backbone interact. energy: 0.233 local terms energy: -201.781558 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -536.497675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.497675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.497675 (E_RNA) where: Base-Base interactions energy: -363.460 where: short stacking energy: -133.278 Base-Backbone interact. energy: -1.291 local terms energy: -171.746476 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -450.432672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.432672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.432672 (E_RNA) where: Base-Base interactions energy: -303.388 where: short stacking energy: -138.916 Base-Backbone interact. energy: 0.235 local terms energy: -147.279542 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -302.138488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.138488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.138488 (E_RNA) where: Base-Base interactions energy: -154.310 where: short stacking energy: -78.756 Base-Backbone interact. energy: -0.789 local terms energy: -147.039684 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -422.333198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.333198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.333198 (E_RNA) where: Base-Base interactions energy: -270.620 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.911 local terms energy: -150.802488 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -294.592418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.592418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.592418 (E_RNA) where: Base-Base interactions energy: -164.899 where: short stacking energy: -86.062 Base-Backbone interact. energy: -0.723 local terms energy: -128.970874 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -759.295018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.295018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.295018 (E_RNA) where: Base-Base interactions energy: -533.501 where: short stacking energy: -192.024 Base-Backbone interact. energy: -0.995 local terms energy: -224.798213 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -51.765 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: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -757.827480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.827480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.827480 (E_RNA) where: Base-Base interactions energy: -528.713 where: short stacking energy: -215.521 Base-Backbone interact. energy: -0.392 local terms energy: -228.722996 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -68.127 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: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -688.004415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.004415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.004415 (E_RNA) where: Base-Base interactions energy: -476.755 where: short stacking energy: -177.862 Base-Backbone interact. energy: -1.488 local terms energy: -209.761704 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -690.156763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.156763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.156763 (E_RNA) where: Base-Base interactions energy: -483.455 where: short stacking energy: -199.153 Base-Backbone interact. energy: -2.440 local terms energy: -204.261362 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -57.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -605.671301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.671301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.671301 (E_RNA) where: Base-Base interactions energy: -403.920 where: short stacking energy: -183.560 Base-Backbone interact. energy: -0.163 local terms energy: -201.588245 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -29.710 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -476.101306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.101306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.101306 (E_RNA) where: Base-Base interactions energy: -308.249 where: short stacking energy: -145.623 Base-Backbone interact. energy: -0.404 local terms energy: -167.448479 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -23.254 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: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -552.428739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.428739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.428739 (E_RNA) where: Base-Base interactions energy: -374.981 where: short stacking energy: -141.006 Base-Backbone interact. energy: 1.067 local terms energy: -178.515162 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -466.711715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.711715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.711715 (E_RNA) where: Base-Base interactions energy: -296.182 where: short stacking energy: -128.186 Base-Backbone interact. energy: -0.775 local terms energy: -169.754318 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -312.126417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.126417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.126417 (E_RNA) where: Base-Base interactions energy: -188.221 where: short stacking energy: -107.159 Base-Backbone interact. energy: 5.648 local terms energy: -129.553321 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -8.355 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: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -299.733873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.733873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.733873 (E_RNA) where: Base-Base interactions energy: -179.916 where: short stacking energy: -87.730 Base-Backbone interact. energy: -0.622 local terms energy: -119.196473 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -8.993 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: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -764.246834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.246834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.246834 (E_RNA) where: Base-Base interactions energy: -531.805 where: short stacking energy: -205.930 Base-Backbone interact. energy: -1.200 local terms energy: -231.241949 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -63.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -770.024593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.024593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.024593 (E_RNA) where: Base-Base interactions energy: -560.418 where: short stacking energy: -193.275 Base-Backbone interact. energy: -1.152 local terms energy: -208.453903 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -707.540512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.540512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.540512 (E_RNA) where: Base-Base interactions energy: -488.612 where: short stacking energy: -193.368 Base-Backbone interact. energy: -0.443 local terms energy: -218.485602 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -53.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -695.888135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.888135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.888135 (E_RNA) where: Base-Base interactions energy: -480.863 where: short stacking energy: -204.876 Base-Backbone interact. energy: -1.126 local terms energy: -213.899757 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -33.422 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: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -607.847891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.847891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.847891 (E_RNA) where: Base-Base interactions energy: -411.396 where: short stacking energy: -159.111 Base-Backbone interact. energy: 2.138 local terms energy: -198.590141 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -40.139 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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -447.375763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.375763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.375763 (E_RNA) where: Base-Base interactions energy: -289.378 where: short stacking energy: -123.158 Base-Backbone interact. energy: 0.760 local terms energy: -158.757992 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -548.588199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.588199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.588199 (E_RNA) where: Base-Base interactions energy: -380.837 where: short stacking energy: -144.651 Base-Backbone interact. energy: -0.183 local terms energy: -167.568629 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -458.751974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.751974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.751974 (E_RNA) where: Base-Base interactions energy: -303.911 where: short stacking energy: -128.177 Base-Backbone interact. energy: 0.860 local terms energy: -155.700973 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -19.421 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: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -299.405084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.405084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.405084 (E_RNA) where: Base-Base interactions energy: -150.299 where: short stacking energy: -87.408 Base-Backbone interact. energy: -1.355 local terms energy: -147.750876 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -293.641366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.641366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.641366 (E_RNA) where: Base-Base interactions energy: -153.477 where: short stacking energy: -80.748 Base-Backbone interact. energy: 4.680 local terms energy: -144.843566 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -14.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -783.766592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.766592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.766592 (E_RNA) where: Base-Base interactions energy: -558.315 where: short stacking energy: -212.791 Base-Backbone interact. energy: 0.499 local terms energy: -225.950429 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -58.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -742.722715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.722715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.722715 (E_RNA) where: Base-Base interactions energy: -513.212 where: short stacking energy: -196.421 Base-Backbone interact. energy: 2.154 local terms energy: -231.665192 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -56.436 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: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -711.147965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.147965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.147965 (E_RNA) where: Base-Base interactions energy: -482.687 where: short stacking energy: -201.576 Base-Backbone interact. energy: -0.923 local terms energy: -227.538552 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -55.960 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -689.602039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.602039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.602039 (E_RNA) where: Base-Base interactions energy: -468.135 where: short stacking energy: -199.710 Base-Backbone interact. energy: -1.475 local terms energy: -219.992122 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -57.780 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: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -608.956273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.956273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.956273 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -175.611 Base-Backbone interact. energy: 1.065 local terms energy: -185.800800 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -543.654328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.654328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.654328 (E_RNA) where: Base-Base interactions energy: -364.466 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.723 local terms energy: -178.465798 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -445.341492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.341492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.341492 (E_RNA) where: Base-Base interactions energy: -289.955 where: short stacking energy: -119.701 Base-Backbone interact. energy: -1.015 local terms energy: -154.371801 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -18.714 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -476.985519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.985519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.985519 (E_RNA) where: Base-Base interactions energy: -315.052 where: short stacking energy: -135.952 Base-Backbone interact. energy: -1.708 local terms energy: -160.225929 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -310.767085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.767085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.767085 (E_RNA) where: Base-Base interactions energy: -165.710 where: short stacking energy: -77.555 Base-Backbone interact. energy: -1.402 local terms energy: -143.654883 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -266.662478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.662478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.662478 (E_RNA) where: Base-Base interactions energy: -129.808 where: short stacking energy: -62.999 Base-Backbone interact. energy: 3.826 local terms energy: -140.680514 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: 4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -797.132186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.132186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.132186 (E_RNA) where: Base-Base interactions energy: -565.732 where: short stacking energy: -217.306 Base-Backbone interact. energy: -0.520 local terms energy: -230.880036 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -34.647 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: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -766.616544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.616544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.616544 (E_RNA) where: Base-Base interactions energy: -525.903 where: short stacking energy: -204.502 Base-Backbone interact. energy: -1.692 local terms energy: -239.022250 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -698.733411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.733411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.733411 (E_RNA) where: Base-Base interactions energy: -477.967 where: short stacking energy: -185.437 Base-Backbone interact. energy: -0.596 local terms energy: -220.170586 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -662.601302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.601302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.601302 (E_RNA) where: Base-Base interactions energy: -457.876 where: short stacking energy: -188.825 Base-Backbone interact. energy: -1.047 local terms energy: -203.679032 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -51.794 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: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -584.413959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.413959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.413959 (E_RNA) where: Base-Base interactions energy: -400.942 where: short stacking energy: -147.528 Base-Backbone interact. energy: -0.652 local terms energy: -182.819002 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -612.487241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.487241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.487241 (E_RNA) where: Base-Base interactions energy: -417.502 where: short stacking energy: -177.494 Base-Backbone interact. energy: -1.546 local terms energy: -193.439249 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -23.734 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: 212 Temperature: 1.200000 Total energy: -417.460398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.460398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.460398 (E_RNA) where: Base-Base interactions energy: -266.379 where: short stacking energy: -104.122 Base-Backbone interact. energy: 0.338 local terms energy: -151.419667 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -407.961826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.961826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.961826 (E_RNA) where: Base-Base interactions energy: -253.521 where: short stacking energy: -111.651 Base-Backbone interact. energy: 0.835 local terms energy: -155.275816 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -11.393 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: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -302.913631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.913631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.913631 (E_RNA) where: Base-Base interactions energy: -165.991 where: short stacking energy: -89.865 Base-Backbone interact. energy: -0.549 local terms energy: -136.373002 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -18.687 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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -260.838964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.838964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.838964 (E_RNA) where: Base-Base interactions energy: -138.583 where: short stacking energy: -70.470 Base-Backbone interact. energy: 2.540 local terms energy: -124.795807 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -776.376517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.376517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.376517 (E_RNA) where: Base-Base interactions energy: -556.155 where: short stacking energy: -207.520 Base-Backbone interact. energy: -1.767 local terms energy: -218.454271 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -757.008927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.008927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.008927 (E_RNA) where: Base-Base interactions energy: -559.380 where: short stacking energy: -194.410 Base-Backbone interact. energy: 0.142 local terms energy: -197.771331 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -700.533401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.533401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.533401 (E_RNA) where: Base-Base interactions energy: -480.791 where: short stacking energy: -206.316 Base-Backbone interact. energy: -0.363 local terms energy: -219.379357 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -636.572354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.572354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.572354 (E_RNA) where: Base-Base interactions energy: -434.621 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.272 local terms energy: -201.679345 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -574.744323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.744323 (E_RNA) where: Base-Base interactions energy: -384.054 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.697 local terms energy: -189.993125 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -580.513791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.513791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.513791 (E_RNA) where: Base-Base interactions energy: -387.095 where: short stacking energy: -162.897 Base-Backbone interact. energy: 0.992 local terms energy: -194.410136 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -42.919 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -476.501537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.501537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.501537 (E_RNA) where: Base-Base interactions energy: -304.703 where: short stacking energy: -130.839 Base-Backbone interact. energy: -1.054 local terms energy: -170.744067 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -439.936407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.936407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.936407 (E_RNA) where: Base-Base interactions energy: -283.148 where: short stacking energy: -136.147 Base-Backbone interact. energy: -1.988 local terms energy: -154.800235 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -369.133058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.133058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.133058 (E_RNA) where: Base-Base interactions energy: -220.229 where: short stacking energy: -94.571 Base-Backbone interact. energy: 1.874 local terms energy: -150.777287 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -301.117352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.117352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.117352 (E_RNA) where: Base-Base interactions energy: -173.017 where: short stacking energy: -90.901 Base-Backbone interact. energy: -0.546 local terms energy: -127.554939 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -772.444844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.444844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.444844 (E_RNA) where: Base-Base interactions energy: -545.251 where: short stacking energy: -211.164 Base-Backbone interact. energy: 1.669 local terms energy: -228.862310 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -62.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -758.083178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.083178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.083178 (E_RNA) where: Base-Base interactions energy: -534.188 where: short stacking energy: -206.123 Base-Backbone interact. energy: -1.166 local terms energy: -222.729202 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -59.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -723.710973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.710973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.710973 (E_RNA) where: Base-Base interactions energy: -507.381 where: short stacking energy: -192.722 Base-Backbone interact. energy: -0.449 local terms energy: -215.881302 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -648.155730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.155730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.155730 (E_RNA) where: Base-Base interactions energy: -438.484 where: short stacking energy: -178.930 Base-Backbone interact. energy: -1.733 local terms energy: -207.938448 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -558.006002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.006002 (E_RNA) where: Base-Base interactions energy: -361.018 where: short stacking energy: -163.504 Base-Backbone interact. energy: -1.295 local terms energy: -195.693437 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -552.914801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.914801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.914801 (E_RNA) where: Base-Base interactions energy: -347.584 where: short stacking energy: -149.572 Base-Backbone interact. energy: -0.542 local terms energy: -204.788546 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -39.099 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: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -466.737388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.737388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.737388 (E_RNA) where: Base-Base interactions energy: -302.103 where: short stacking energy: -128.148 Base-Backbone interact. energy: -1.031 local terms energy: -163.603698 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -448.096544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.096544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.096544 (E_RNA) where: Base-Base interactions energy: -280.473 where: short stacking energy: -122.065 Base-Backbone interact. energy: -1.045 local terms energy: -166.578613 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -324.146595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.146595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.146595 (E_RNA) where: Base-Base interactions energy: -192.354 where: short stacking energy: -95.080 Base-Backbone interact. energy: 0.230 local terms energy: -132.022829 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -6.458 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: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -268.573773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.573773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.573773 (E_RNA) where: Base-Base interactions energy: -153.077 where: short stacking energy: -64.851 Base-Backbone interact. energy: -0.787 local terms energy: -114.709518 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: 4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -774.944055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.944055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.944055 (E_RNA) where: Base-Base interactions energy: -540.301 where: short stacking energy: -222.301 Base-Backbone interact. energy: -1.362 local terms energy: -233.280730 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -745.890915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.890915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.890915 (E_RNA) where: Base-Base interactions energy: -515.748 where: short stacking energy: -196.157 Base-Backbone interact. energy: -0.145 local terms energy: -229.998301 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -59.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -700.767866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.767866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.767866 (E_RNA) where: Base-Base interactions energy: -493.082 where: short stacking energy: -198.321 Base-Backbone interact. energy: -1.062 local terms energy: -206.623776 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -660.968543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.968543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.968543 (E_RNA) where: Base-Base interactions energy: -446.555 where: short stacking energy: -178.976 Base-Backbone interact. energy: -0.234 local terms energy: -214.179323 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -54.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -604.264376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.264376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.264376 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -161.468 Base-Backbone interact. energy: -1.749 local terms energy: -195.711553 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -534.685950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.685950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685950 (E_RNA) where: Base-Base interactions energy: -369.929 where: short stacking energy: -156.932 Base-Backbone interact. energy: 1.513 local terms energy: -166.270810 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -39.794 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: 215 Temperature: 1.200000 Total energy: -454.150229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.150229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.150229 (E_RNA) where: Base-Base interactions energy: -283.692 where: short stacking energy: -115.732 Base-Backbone interact. energy: -0.442 local terms energy: -170.016468 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -454.714976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.714976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.714976 (E_RNA) where: Base-Base interactions energy: -294.123 where: short stacking energy: -116.821 Base-Backbone interact. energy: -1.007 local terms energy: -159.584895 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -277.176562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.176562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.176562 (E_RNA) where: Base-Base interactions energy: -138.126 where: short stacking energy: -64.989 Base-Backbone interact. energy: -1.171 local terms energy: -137.879739 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: 3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -277.778539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.778539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.778539 (E_RNA) where: Base-Base interactions energy: -146.950 where: short stacking energy: -70.282 Base-Backbone interact. energy: 0.486 local terms energy: -131.314328 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -7.214 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: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -776.684943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.684943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.684943 (E_RNA) where: Base-Base interactions energy: -551.084 where: short stacking energy: -203.940 Base-Backbone interact. energy: 1.167 local terms energy: -226.768173 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -61.967 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: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -756.678926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.678926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.678926 (E_RNA) where: Base-Base interactions energy: -538.686 where: short stacking energy: -194.977 Base-Backbone interact. energy: -2.560 local terms energy: -215.432875 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -691.738313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.738313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.738313 (E_RNA) where: Base-Base interactions energy: -469.087 where: short stacking energy: -181.965 Base-Backbone interact. energy: -0.098 local terms energy: -222.553550 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -58.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -662.318956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.318956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.318956 (E_RNA) where: Base-Base interactions energy: -438.377 where: short stacking energy: -192.290 Base-Backbone interact. energy: -0.166 local terms energy: -223.776513 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -49.240 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -531.267428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.267428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.267428 (E_RNA) where: Base-Base interactions energy: -342.495 where: short stacking energy: -150.499 Base-Backbone interact. energy: -1.385 local terms energy: -187.387613 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -39.816 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: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -505.490492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.490492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.490492 (E_RNA) where: Base-Base interactions energy: -328.359 where: short stacking energy: -134.891 Base-Backbone interact. energy: -1.180 local terms energy: -175.952050 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -472.366377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.366377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.366377 (E_RNA) where: Base-Base interactions energy: -302.484 where: short stacking energy: -134.409 Base-Backbone interact. energy: -0.328 local terms energy: -169.554460 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -19.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -416.709803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.709803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.709803 (E_RNA) where: Base-Base interactions energy: -246.158 where: short stacking energy: -111.905 Base-Backbone interact. energy: -0.237 local terms energy: -170.314318 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -305.184519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.184519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.184519 (E_RNA) where: Base-Base interactions energy: -178.585 where: short stacking energy: -93.684 Base-Backbone interact. energy: -0.052 local terms energy: -126.547664 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -262.011031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.011031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.011031 (E_RNA) where: Base-Base interactions energy: -139.136 where: short stacking energy: -73.283 Base-Backbone interact. energy: -0.882 local terms energy: -121.993337 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: 1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -782.486666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.486666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.486666 (E_RNA) where: Base-Base interactions energy: -564.344 where: short stacking energy: -209.170 Base-Backbone interact. energy: -0.746 local terms energy: -217.396478 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -23.614 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: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -762.021117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.021117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.021117 (E_RNA) where: Base-Base interactions energy: -548.171 where: short stacking energy: -185.423 Base-Backbone interact. energy: -1.063 local terms energy: -212.786649 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -46.717 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: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -716.681172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.681172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.681172 (E_RNA) where: Base-Base interactions energy: -487.497 where: short stacking energy: -200.760 Base-Backbone interact. energy: -1.297 local terms energy: -227.887919 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -53.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -646.714874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.714874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.714874 (E_RNA) where: Base-Base interactions energy: -443.323 where: short stacking energy: -177.683 Base-Backbone interact. energy: -0.024 local terms energy: -203.368452 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -53.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -574.443438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.443438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.443438 (E_RNA) where: Base-Base interactions energy: -366.272 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.262 local terms energy: -207.909387 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -47.365 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: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -480.689031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.689031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.689031 (E_RNA) where: Base-Base interactions energy: -324.434 where: short stacking energy: -138.520 Base-Backbone interact. energy: 0.443 local terms energy: -156.697803 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -503.757077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.757077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.757077 (E_RNA) where: Base-Base interactions energy: -333.731 where: short stacking energy: -115.567 Base-Backbone interact. energy: -0.284 local terms energy: -169.742392 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -32.891 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -393.968180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.968180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.968180 (E_RNA) where: Base-Base interactions energy: -233.283 where: short stacking energy: -111.746 Base-Backbone interact. energy: 1.857 local terms energy: -162.542323 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -22.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -282.155661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.155661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.155661 (E_RNA) where: Base-Base interactions energy: -137.950 where: short stacking energy: -80.973 Base-Backbone interact. energy: -0.212 local terms energy: -143.993854 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -275.501341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.501341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.501341 (E_RNA) where: Base-Base interactions energy: -145.659 where: short stacking energy: -90.697 Base-Backbone interact. energy: -0.438 local terms energy: -129.404233 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -12.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -781.320062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.320062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.320062 (E_RNA) where: Base-Base interactions energy: -547.379 where: short stacking energy: -209.227 Base-Backbone interact. energy: -0.850 local terms energy: -233.090777 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -58.650 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: 218 Temperature: 0.950000 Total energy: -764.508723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.508723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.508723 (E_RNA) where: Base-Base interactions energy: -536.310 where: short stacking energy: -201.856 Base-Backbone interact. energy: 0.720 local terms energy: -228.919370 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -58.987 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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -718.427958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.427958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.427958 (E_RNA) where: Base-Base interactions energy: -499.607 where: short stacking energy: -197.687 Base-Backbone interact. energy: 1.268 local terms energy: -220.088572 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -51.637 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: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -658.134956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.134956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.134956 (E_RNA) where: Base-Base interactions energy: -450.098 where: short stacking energy: -182.055 Base-Backbone interact. energy: -0.508 local terms energy: -207.529708 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -29.301 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: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -620.627409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.627409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.627409 (E_RNA) where: Base-Base interactions energy: -412.949 where: short stacking energy: -178.706 Base-Backbone interact. energy: -0.546 local terms energy: -207.132942 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -547.677473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.677473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.677473 (E_RNA) where: Base-Base interactions energy: -356.121 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.889 local terms energy: -190.667180 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -26.181 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: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -476.975814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.975814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.975814 (E_RNA) where: Base-Base interactions energy: -305.111 where: short stacking energy: -119.752 Base-Backbone interact. energy: -0.823 local terms energy: -171.042053 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -378.655153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.655153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.655153 (E_RNA) where: Base-Base interactions energy: -228.852 where: short stacking energy: -107.891 Base-Backbone interact. energy: 1.276 local terms energy: -151.078537 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -300.724536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.724536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.724536 (E_RNA) where: Base-Base interactions energy: -178.864 where: short stacking energy: -83.194 Base-Backbone interact. energy: 0.072 local terms energy: -121.932663 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -294.736412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.736412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.736412 (E_RNA) where: Base-Base interactions energy: -166.447 where: short stacking energy: -90.052 Base-Backbone interact. energy: 3.277 local terms energy: -131.566308 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -765.173084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.173084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.173084 (E_RNA) where: Base-Base interactions energy: -547.332 where: short stacking energy: -199.141 Base-Backbone interact. energy: -1.155 local terms energy: -216.686650 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -762.861456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.861456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.861456 (E_RNA) where: Base-Base interactions energy: -534.604 where: short stacking energy: -202.503 Base-Backbone interact. energy: -0.345 local terms energy: -227.911776 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -699.753824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.753824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.753824 (E_RNA) where: Base-Base interactions energy: -482.677 where: short stacking energy: -193.121 Base-Backbone interact. energy: -0.511 local terms energy: -216.566259 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -659.938209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.938209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.938209 (E_RNA) where: Base-Base interactions energy: -464.879 where: short stacking energy: -180.927 Base-Backbone interact. energy: -2.794 local terms energy: -192.265158 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -21.506 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: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -580.174058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.174058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.174058 (E_RNA) where: Base-Base interactions energy: -381.441 where: short stacking energy: -166.820 Base-Backbone interact. energy: -2.320 local terms energy: -196.412610 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -35.964 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: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -493.976208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.976208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.976208 (E_RNA) where: Base-Base interactions energy: -302.877 where: short stacking energy: -148.267 Base-Backbone interact. energy: 3.012 local terms energy: -194.110786 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -453.322928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.322928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.322928 (E_RNA) where: Base-Base interactions energy: -301.273 where: short stacking energy: -117.501 Base-Backbone interact. energy: -0.150 local terms energy: -151.899400 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -14.377 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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -374.508741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.508741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.508741 (E_RNA) where: Base-Base interactions energy: -210.408 where: short stacking energy: -102.786 Base-Backbone interact. energy: -1.242 local terms energy: -162.858453 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -11.344 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: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -310.842253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.842253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.842253 (E_RNA) where: Base-Base interactions energy: -168.263 where: short stacking energy: -88.760 Base-Backbone interact. energy: 0.102 local terms energy: -142.681391 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -8.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -307.315159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.315159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.315159 (E_RNA) where: Base-Base interactions energy: -150.859 where: short stacking energy: -60.393 Base-Backbone interact. energy: -0.736 local terms energy: -155.719961 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -771.598932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.598932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.598932 (E_RNA) where: Base-Base interactions energy: -545.262 where: short stacking energy: -199.320 Base-Backbone interact. energy: -0.107 local terms energy: -226.230245 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -55.337 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: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -759.238471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.238471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.238471 (E_RNA) where: Base-Base interactions energy: -528.448 where: short stacking energy: -192.997 Base-Backbone interact. energy: -0.519 local terms energy: -230.271384 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -59.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -704.909876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.909876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.909876 (E_RNA) where: Base-Base interactions energy: -486.376 where: short stacking energy: -195.893 Base-Backbone interact. energy: -0.163 local terms energy: -218.370932 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -667.932785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.932785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.932785 (E_RNA) where: Base-Base interactions energy: -466.488 where: short stacking energy: -183.838 Base-Backbone interact. energy: -1.167 local terms energy: -200.277776 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -47.564 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -575.976387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.976387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.976387 (E_RNA) where: Base-Base interactions energy: -375.657 where: short stacking energy: -173.613 Base-Backbone interact. energy: -2.184 local terms energy: -198.135926 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -44.551 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: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -498.054801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.054801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.054801 (E_RNA) where: Base-Base interactions energy: -318.399 where: short stacking energy: -141.913 Base-Backbone interact. energy: -1.139 local terms energy: -178.516142 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -471.851626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.851626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.851626 (E_RNA) where: Base-Base interactions energy: -303.962 where: short stacking energy: -128.894 Base-Backbone interact. energy: -1.747 local terms energy: -166.142542 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -385.453450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.453450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.453450 (E_RNA) where: Base-Base interactions energy: -224.391 where: short stacking energy: -114.423 Base-Backbone interact. energy: -0.887 local terms energy: -160.175637 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -280.873994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.873994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.873994 (E_RNA) where: Base-Base interactions energy: -152.422 where: short stacking energy: -78.925 Base-Backbone interact. energy: 1.577 local terms energy: -130.028499 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -5.948 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: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -272.157512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.157512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.157512 (E_RNA) where: Base-Base interactions energy: -144.844 where: short stacking energy: -73.396 Base-Backbone interact. energy: -0.439 local terms energy: -126.874788 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: 3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -768.057752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.057752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.057752 (E_RNA) where: Base-Base interactions energy: -561.628 where: short stacking energy: -194.605 Base-Backbone interact. energy: 0.264 local terms energy: -206.694353 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -766.057861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.057861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.057861 (E_RNA) where: Base-Base interactions energy: -544.700 where: short stacking energy: -203.621 Base-Backbone interact. energy: -1.661 local terms energy: -219.696481 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -691.971318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.971318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.971318 (E_RNA) where: Base-Base interactions energy: -471.244 where: short stacking energy: -193.834 Base-Backbone interact. energy: -0.704 local terms energy: -220.023071 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -650.500006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.500006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.500006 (E_RNA) where: Base-Base interactions energy: -449.022 where: short stacking energy: -179.118 Base-Backbone interact. energy: 0.310 local terms energy: -201.787554 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -595.422644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.422644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.422644 (E_RNA) where: Base-Base interactions energy: -397.398 where: short stacking energy: -166.216 Base-Backbone interact. energy: 2.341 local terms energy: -200.366149 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -507.605137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.605137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.605137 (E_RNA) where: Base-Base interactions energy: -332.904 where: short stacking energy: -131.261 Base-Backbone interact. energy: -1.055 local terms energy: -173.646226 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -468.464939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.464939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.464939 (E_RNA) where: Base-Base interactions energy: -298.224 where: short stacking energy: -125.089 Base-Backbone interact. energy: 0.491 local terms energy: -170.731880 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -393.435121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.435121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.435121 (E_RNA) where: Base-Base interactions energy: -232.823 where: short stacking energy: -117.230 Base-Backbone interact. energy: -0.584 local terms energy: -160.028271 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -21.823 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: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -331.773378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.773378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.773378 (E_RNA) where: Base-Base interactions energy: -202.951 where: short stacking energy: -89.655 Base-Backbone interact. energy: 0.677 local terms energy: -129.499652 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -2.444 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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -247.833674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.833674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.833674 (E_RNA) where: Base-Base interactions energy: -121.639 where: short stacking energy: -68.613 Base-Backbone interact. energy: -2.091 local terms energy: -124.103479 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: 3.826 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: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -776.014408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.014408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.014408 (E_RNA) where: Base-Base interactions energy: -560.143 where: short stacking energy: -198.789 Base-Backbone interact. energy: 0.487 local terms energy: -216.357786 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -26.479 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: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -749.419728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.419728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.419728 (E_RNA) where: Base-Base interactions energy: -529.691 where: short stacking energy: -181.308 Base-Backbone interact. energy: 0.594 local terms energy: -220.322382 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -689.681522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.681522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.681522 (E_RNA) where: Base-Base interactions energy: -472.587 where: short stacking energy: -188.701 Base-Backbone interact. energy: -1.199 local terms energy: -215.895530 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -53.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -680.680543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.680543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.680543 (E_RNA) where: Base-Base interactions energy: -468.411 where: short stacking energy: -193.863 Base-Backbone interact. energy: 2.425 local terms energy: -214.695071 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -622.719783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.719783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.719783 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -165.385 Base-Backbone interact. energy: 0.660 local terms energy: -216.441458 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -489.633590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.633590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.633590 (E_RNA) where: Base-Base interactions energy: -329.502 where: short stacking energy: -150.766 Base-Backbone interact. energy: -0.354 local terms energy: -159.777202 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -468.582709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.582709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.582709 (E_RNA) where: Base-Base interactions energy: -306.353 where: short stacking energy: -135.461 Base-Backbone interact. energy: -3.505 local terms energy: -158.724881 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -403.066484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.066484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.066484 (E_RNA) where: Base-Base interactions energy: -263.885 where: short stacking energy: -105.546 Base-Backbone interact. energy: 0.823 local terms energy: -140.003631 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -290.938074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.938074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.938074 (E_RNA) where: Base-Base interactions energy: -129.432 where: short stacking energy: -68.986 Base-Backbone interact. energy: 1.882 local terms energy: -163.388224 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -9.220 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: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -268.892064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.892064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.892064 (E_RNA) where: Base-Base interactions energy: -134.076 where: short stacking energy: -88.729 Base-Backbone interact. energy: 0.416 local terms energy: -135.232736 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -760.043692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.043692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.043692 (E_RNA) where: Base-Base interactions energy: -531.925 where: short stacking energy: -201.074 Base-Backbone interact. energy: -1.823 local terms energy: -226.294947 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -53.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -738.385624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.385624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.385624 (E_RNA) where: Base-Base interactions energy: -513.853 where: short stacking energy: -189.766 Base-Backbone interact. energy: -2.601 local terms energy: -221.931228 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -55.389 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: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -692.153605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.153605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.153605 (E_RNA) where: Base-Base interactions energy: -467.217 where: short stacking energy: -188.458 Base-Backbone interact. energy: -1.569 local terms energy: -223.367300 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -54.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -686.154996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.154996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.154996 (E_RNA) where: Base-Base interactions energy: -479.645 where: short stacking energy: -204.344 Base-Backbone interact. energy: -0.299 local terms energy: -206.211340 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -47.737 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: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -599.074214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.074214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.074214 (E_RNA) where: Base-Base interactions energy: -400.666 where: short stacking energy: -156.694 Base-Backbone interact. energy: -2.708 local terms energy: -195.700845 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -46.084 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: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -482.931886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.931886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.931886 (E_RNA) where: Base-Base interactions energy: -329.086 where: short stacking energy: -123.575 Base-Backbone interact. energy: -1.117 local terms energy: -152.727974 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -491.796663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.796663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.796663 (E_RNA) where: Base-Base interactions energy: -327.501 where: short stacking energy: -145.136 Base-Backbone interact. energy: -1.130 local terms energy: -163.165519 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -398.862971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.862971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.862971 (E_RNA) where: Base-Base interactions energy: -228.342 where: short stacking energy: -106.713 Base-Backbone interact. energy: -0.620 local terms energy: -169.901313 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -295.453242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.453242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.453242 (E_RNA) where: Base-Base interactions energy: -142.628 where: short stacking energy: -77.241 Base-Backbone interact. energy: -0.646 local terms energy: -152.179987 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -33.830 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: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -236.950936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.950936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.950936 (E_RNA) where: Base-Base interactions energy: -96.064 where: short stacking energy: -69.464 Base-Backbone interact. energy: -0.515 local terms energy: -140.372321 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -775.497664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.497664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.497664 (E_RNA) where: Base-Base interactions energy: -550.709 where: short stacking energy: -204.508 Base-Backbone interact. energy: -0.697 local terms energy: -224.091386 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -58.169 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: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -761.259556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.259556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.259556 (E_RNA) where: Base-Base interactions energy: -535.653 where: short stacking energy: -198.852 Base-Backbone interact. energy: 1.039 local terms energy: -226.645831 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -61.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -703.803629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.803629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.803629 (E_RNA) where: Base-Base interactions energy: -475.350 where: short stacking energy: -180.703 Base-Backbone interact. energy: -1.317 local terms energy: -227.136353 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -687.391547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.391547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.391547 (E_RNA) where: Base-Base interactions energy: -463.973 where: short stacking energy: -187.188 Base-Backbone interact. energy: -1.345 local terms energy: -222.072935 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -58.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -620.809837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.809837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.809837 (E_RNA) where: Base-Base interactions energy: -410.502 where: short stacking energy: -157.371 Base-Backbone interact. energy: -1.501 local terms energy: -208.807271 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -497.482567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.482567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.482567 (E_RNA) where: Base-Base interactions energy: -315.451 where: short stacking energy: -144.420 Base-Backbone interact. energy: -0.308 local terms energy: -181.722781 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -435.922771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.922771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.922771 (E_RNA) where: Base-Base interactions energy: -262.909 where: short stacking energy: -128.390 Base-Backbone interact. energy: -0.255 local terms energy: -172.758725 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -443.431736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.431736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.431736 (E_RNA) where: Base-Base interactions energy: -278.742 where: short stacking energy: -124.343 Base-Backbone interact. energy: -0.690 local terms energy: -163.999920 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -300.439892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.439892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.439892 (E_RNA) where: Base-Base interactions energy: -152.002 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.534 local terms energy: -147.903697 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -211.409547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.409547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.409547 (E_RNA) where: Base-Base interactions energy: -72.551 where: short stacking energy: -69.598 Base-Backbone interact. energy: 0.976 local terms energy: -139.834659 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -774.433755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.433755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.433755 (E_RNA) where: Base-Base interactions energy: -540.392 where: short stacking energy: -195.753 Base-Backbone interact. energy: -0.781 local terms energy: -233.261167 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -756.666063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.666063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.666063 (E_RNA) where: Base-Base interactions energy: -543.616 where: short stacking energy: -190.602 Base-Backbone interact. energy: -1.314 local terms energy: -211.735553 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -55.842 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: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -713.291961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.291961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.291961 (E_RNA) where: Base-Base interactions energy: -487.466 where: short stacking energy: -200.715 Base-Backbone interact. energy: -0.232 local terms energy: -225.594036 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -32.277 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: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -684.669832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.669832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.669832 (E_RNA) where: Base-Base interactions energy: -479.443 where: short stacking energy: -191.019 Base-Backbone interact. energy: 1.254 local terms energy: -206.480549 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -592.603158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.603158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.603158 (E_RNA) where: Base-Base interactions energy: -396.895 where: short stacking energy: -166.991 Base-Backbone interact. energy: -1.541 local terms energy: -194.166805 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -494.703516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.703516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.703516 (E_RNA) where: Base-Base interactions energy: -304.114 where: short stacking energy: -132.254 Base-Backbone interact. energy: -0.635 local terms energy: -189.954230 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -24.850 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: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -437.995621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.995621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.995621 (E_RNA) where: Base-Base interactions energy: -266.867 where: short stacking energy: -118.822 Base-Backbone interact. energy: -0.302 local terms energy: -170.826899 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -458.203464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.203464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.203464 (E_RNA) where: Base-Base interactions energy: -298.921 where: short stacking energy: -120.379 Base-Backbone interact. energy: -0.843 local terms energy: -158.439044 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -317.595063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.595063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.595063 (E_RNA) where: Base-Base interactions energy: -163.370 where: short stacking energy: -74.414 Base-Backbone interact. energy: -1.360 local terms energy: -152.865718 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -211.972637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.972637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.972637 (E_RNA) where: Base-Base interactions energy: -64.346 where: short stacking energy: -55.108 Base-Backbone interact. energy: -0.648 local terms energy: -146.978228 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -1.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -770.587279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.587279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.587279 (E_RNA) where: Base-Base interactions energy: -528.849 where: short stacking energy: -198.243 Base-Backbone interact. energy: -2.698 local terms energy: -239.039940 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -53.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -723.479992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.479992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.479992 (E_RNA) where: Base-Base interactions energy: -503.765 where: short stacking energy: -200.828 Base-Backbone interact. energy: 2.894 local terms energy: -222.609493 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -700.876525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.876525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.876525 (E_RNA) where: Base-Base interactions energy: -479.128 where: short stacking energy: -182.566 Base-Backbone interact. energy: -1.610 local terms energy: -220.138716 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -684.876384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.876384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.876384 (E_RNA) where: Base-Base interactions energy: -479.795 where: short stacking energy: -177.373 Base-Backbone interact. energy: -1.112 local terms energy: -203.968567 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -572.957641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.957641 (E_RNA) where: Base-Base interactions energy: -366.879 where: short stacking energy: -172.007 Base-Backbone interact. energy: -2.279 local terms energy: -203.799942 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -482.708255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.708255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.708255 (E_RNA) where: Base-Base interactions energy: -299.275 where: short stacking energy: -125.471 Base-Backbone interact. energy: -3.608 local terms energy: -179.825069 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -444.845704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.845704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.845704 (E_RNA) where: Base-Base interactions energy: -278.054 where: short stacking energy: -102.133 Base-Backbone interact. energy: -0.812 local terms energy: -165.979114 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -431.517767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.517767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.517767 (E_RNA) where: Base-Base interactions energy: -255.095 where: short stacking energy: -120.235 Base-Backbone interact. energy: -1.475 local terms energy: -174.947397 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -296.917121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.917121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.917121 (E_RNA) where: Base-Base interactions energy: -177.693 where: short stacking energy: -84.138 Base-Backbone interact. energy: 4.253 local terms energy: -123.476697 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -201.546379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.546379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.546379 (E_RNA) where: Base-Base interactions energy: -66.022 where: short stacking energy: -45.251 Base-Backbone interact. energy: 2.892 local terms energy: -138.415585 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: 1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -766.932971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.932971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.932971 (E_RNA) where: Base-Base interactions energy: -543.807 where: short stacking energy: -204.996 Base-Backbone interact. energy: -1.031 local terms energy: -222.095154 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -762.441086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.441086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.441086 (E_RNA) where: Base-Base interactions energy: -554.346 where: short stacking energy: -209.042 Base-Backbone interact. energy: 2.819 local terms energy: -210.914260 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -46.254 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -682.987516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.987516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.987516 (E_RNA) where: Base-Base interactions energy: -470.578 where: short stacking energy: -192.454 Base-Backbone interact. energy: -0.439 local terms energy: -211.969987 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -50.292 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -669.976166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.976166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.976166 (E_RNA) where: Base-Base interactions energy: -466.142 where: short stacking energy: -183.298 Base-Backbone interact. energy: 0.011 local terms energy: -203.845279 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -49.570 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: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -620.006843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.006843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.006843 (E_RNA) where: Base-Base interactions energy: -407.085 where: short stacking energy: -170.061 Base-Backbone interact. energy: -1.148 local terms energy: -211.774352 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -44.325 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -493.889421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.889421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.889421 (E_RNA) where: Base-Base interactions energy: -307.126 where: short stacking energy: -145.989 Base-Backbone interact. energy: -0.642 local terms energy: -186.120936 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -478.880691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.880691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.880691 (E_RNA) where: Base-Base interactions energy: -319.838 where: short stacking energy: -139.146 Base-Backbone interact. energy: -0.468 local terms energy: -158.574359 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -415.063030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.063030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.063030 (E_RNA) where: Base-Base interactions energy: -252.799 where: short stacking energy: -119.626 Base-Backbone interact. energy: -1.051 local terms energy: -161.213382 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -306.798284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.798284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.798284 (E_RNA) where: Base-Base interactions energy: -177.954 where: short stacking energy: -88.212 Base-Backbone interact. energy: -0.491 local terms energy: -128.353323 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -25.971 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: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -202.913267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.913267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.913267 (E_RNA) where: Base-Base interactions energy: -58.372 where: short stacking energy: -46.104 Base-Backbone interact. energy: -1.045 local terms energy: -143.495996 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: 9.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -755.720585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.720585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.720585 (E_RNA) where: Base-Base interactions energy: -524.790 where: short stacking energy: -184.532 Base-Backbone interact. energy: -2.470 local terms energy: -228.460738 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -53.126 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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -742.882047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.882047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.882047 (E_RNA) where: Base-Base interactions energy: -526.293 where: short stacking energy: -206.666 Base-Backbone interact. energy: -1.216 local terms energy: -215.372341 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -690.018988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.018988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.018988 (E_RNA) where: Base-Base interactions energy: -479.416 where: short stacking energy: -190.824 Base-Backbone interact. energy: -0.395 local terms energy: -210.208007 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -655.709688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.709688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.709688 (E_RNA) where: Base-Base interactions energy: -446.369 where: short stacking energy: -173.047 Base-Backbone interact. energy: 0.225 local terms energy: -209.565882 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -51.883 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -636.274182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.274182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.274182 (E_RNA) where: Base-Base interactions energy: -416.107 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.200 local terms energy: -219.966713 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -48.758 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: 228 Temperature: 1.150000 Total energy: -490.860880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.860880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.860880 (E_RNA) where: Base-Base interactions energy: -314.327 where: short stacking energy: -128.754 Base-Backbone interact. energy: -2.531 local terms energy: -174.002869 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -479.477936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.477936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.477936 (E_RNA) where: Base-Base interactions energy: -322.281 where: short stacking energy: -121.391 Base-Backbone interact. energy: -0.079 local terms energy: -157.118009 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -376.906703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.906703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.906703 (E_RNA) where: Base-Base interactions energy: -216.841 where: short stacking energy: -101.066 Base-Backbone interact. energy: -0.911 local terms energy: -159.155109 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -25.061 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: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -286.970715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.970715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.970715 (E_RNA) where: Base-Base interactions energy: -151.120 where: short stacking energy: -81.501 Base-Backbone interact. energy: -0.370 local terms energy: -135.481182 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -186.673150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.673150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.673150 (E_RNA) where: Base-Base interactions energy: -71.979 where: short stacking energy: -45.178 Base-Backbone interact. energy: 3.284 local terms energy: -117.978309 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: 14.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -782.470178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.470178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.470178 (E_RNA) where: Base-Base interactions energy: -556.433 where: short stacking energy: -197.354 Base-Backbone interact. energy: -0.066 local terms energy: -225.970871 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -24.554 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: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -753.569423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.569423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.569423 (E_RNA) where: Base-Base interactions energy: -529.046 where: short stacking energy: -203.041 Base-Backbone interact. energy: -0.588 local terms energy: -223.935859 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -58.135 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: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -706.758200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.758200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.758200 (E_RNA) where: Base-Base interactions energy: -479.705 where: short stacking energy: -198.796 Base-Backbone interact. energy: -0.774 local terms energy: -226.279233 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -663.195333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.195333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.195333 (E_RNA) where: Base-Base interactions energy: -440.259 where: short stacking energy: -172.261 Base-Backbone interact. energy: -1.661 local terms energy: -221.274621 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -593.209147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.209147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.209147 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -152.957 Base-Backbone interact. energy: -1.094 local terms energy: -199.586895 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -39.799 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: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -538.206151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.206151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.206151 (E_RNA) where: Base-Base interactions energy: -334.717 where: short stacking energy: -143.415 Base-Backbone interact. energy: -1.087 local terms energy: -202.401503 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -489.825420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.825420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.825420 (E_RNA) where: Base-Base interactions energy: -319.299 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.507 local terms energy: -170.019059 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -42.348 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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -461.278954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.278954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.278954 (E_RNA) where: Base-Base interactions energy: -276.097 where: short stacking energy: -124.993 Base-Backbone interact. energy: 2.939 local terms energy: -188.121824 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -292.963024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.963024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.963024 (E_RNA) where: Base-Base interactions energy: -151.692 where: short stacking energy: -87.820 Base-Backbone interact. energy: -0.215 local terms energy: -141.056120 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -215.036694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.036694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.036694 (E_RNA) where: Base-Base interactions energy: -77.967 where: short stacking energy: -56.529 Base-Backbone interact. energy: 0.456 local terms energy: -137.525658 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -18.976 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: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -777.807037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.807037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.807037 (E_RNA) where: Base-Base interactions energy: -541.197 where: short stacking energy: -201.064 Base-Backbone interact. energy: -1.269 local terms energy: -235.341508 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -61.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -756.920290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.920290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.920290 (E_RNA) where: Base-Base interactions energy: -534.630 where: short stacking energy: -188.276 Base-Backbone interact. energy: -1.878 local terms energy: -220.412656 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -54.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -685.773173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.773173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.773173 (E_RNA) where: Base-Base interactions energy: -475.663 where: short stacking energy: -186.528 Base-Backbone interact. energy: -0.780 local terms energy: -209.330930 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -675.885634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.885634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.885634 (E_RNA) where: Base-Base interactions energy: -457.883 where: short stacking energy: -186.331 Base-Backbone interact. energy: -0.817 local terms energy: -217.186024 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -54.380 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: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -542.940370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.940370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.940370 (E_RNA) where: Base-Base interactions energy: -362.675 where: short stacking energy: -162.876 Base-Backbone interact. energy: -1.285 local terms energy: -178.980763 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -564.748219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.748219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.748219 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.073 local terms energy: -187.969246 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -479.336222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.336222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.336222 (E_RNA) where: Base-Base interactions energy: -305.304 where: short stacking energy: -112.881 Base-Backbone interact. energy: 0.016 local terms energy: -174.048826 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -435.549277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.549277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.549277 (E_RNA) where: Base-Base interactions energy: -269.266 where: short stacking energy: -126.741 Base-Backbone interact. energy: -0.843 local terms energy: -165.439532 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -294.886282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.886282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.886282 (E_RNA) where: Base-Base interactions energy: -153.620 where: short stacking energy: -88.788 Base-Backbone interact. energy: -0.866 local terms energy: -140.400296 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -191.491101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.491101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.491101 (E_RNA) where: Base-Base interactions energy: -60.576 where: short stacking energy: -48.501 Base-Backbone interact. energy: -0.731 local terms energy: -130.183850 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: 2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -779.652788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.652788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.652788 (E_RNA) where: Base-Base interactions energy: -545.525 where: short stacking energy: -193.939 Base-Backbone interact. energy: -1.218 local terms energy: -232.909169 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -29.544 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: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -747.112212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.112212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.112212 (E_RNA) where: Base-Base interactions energy: -528.092 where: short stacking energy: -192.998 Base-Backbone interact. energy: 2.711 local terms energy: -221.731097 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -54.161 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -698.373931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.373931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.373931 (E_RNA) where: Base-Base interactions energy: -494.590 where: short stacking energy: -173.235 Base-Backbone interact. energy: 1.317 local terms energy: -205.101649 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -675.454329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.454329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.454329 (E_RNA) where: Base-Base interactions energy: -470.350 where: short stacking energy: -186.189 Base-Backbone interact. energy: -1.663 local terms energy: -203.441934 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -539.130163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.130163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.130163 (E_RNA) where: Base-Base interactions energy: -347.392 where: short stacking energy: -141.633 Base-Backbone interact. energy: -1.331 local terms energy: -190.407291 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -29.761 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: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -525.855913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.855913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.855913 (E_RNA) where: Base-Base interactions energy: -346.781 where: short stacking energy: -137.129 Base-Backbone interact. energy: -0.977 local terms energy: -178.097620 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -457.552989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.552989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.552989 (E_RNA) where: Base-Base interactions energy: -292.089 where: short stacking energy: -125.007 Base-Backbone interact. energy: -0.401 local terms energy: -165.063058 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -405.602981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.602981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.602981 (E_RNA) where: Base-Base interactions energy: -240.030 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.438 local terms energy: -165.134580 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -294.418757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.418757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.418757 (E_RNA) where: Base-Base interactions energy: -149.622 where: short stacking energy: -84.899 Base-Backbone interact. energy: -0.662 local terms energy: -144.134849 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -198.748587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.748587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.748587 (E_RNA) where: Base-Base interactions energy: -59.975 where: short stacking energy: -35.532 Base-Backbone interact. energy: -0.903 local terms energy: -137.870717 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -5.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -786.476180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.476180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.476180 (E_RNA) where: Base-Base interactions energy: -559.153 where: short stacking energy: -200.255 Base-Backbone interact. energy: -2.878 local terms energy: -224.445029 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -57.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -751.049673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.049673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.049673 (E_RNA) where: Base-Base interactions energy: -513.295 where: short stacking energy: -203.527 Base-Backbone interact. energy: -1.566 local terms energy: -236.188946 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -58.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -687.430039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.430039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.430039 (E_RNA) where: Base-Base interactions energy: -461.792 where: short stacking energy: -204.023 Base-Backbone interact. energy: -2.601 local terms energy: -223.036635 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -58.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -695.319161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.319161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.319161 (E_RNA) where: Base-Base interactions energy: -479.488 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.760 local terms energy: -215.071393 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -547.457549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.457549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.457549 (E_RNA) where: Base-Base interactions energy: -348.065 where: short stacking energy: -150.840 Base-Backbone interact. energy: -2.295 local terms energy: -197.098043 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -519.195868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.195868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.195868 (E_RNA) where: Base-Base interactions energy: -352.838 where: short stacking energy: -148.055 Base-Backbone interact. energy: -1.011 local terms energy: -165.346505 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -502.901943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.901943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.901943 (E_RNA) where: Base-Base interactions energy: -324.760 where: short stacking energy: -134.606 Base-Backbone interact. energy: -1.004 local terms energy: -177.138187 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -383.788100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.788100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.788100 (E_RNA) where: Base-Base interactions energy: -229.590 where: short stacking energy: -100.333 Base-Backbone interact. energy: -0.870 local terms energy: -153.327872 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -22.046 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: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -282.996076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.996076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.996076 (E_RNA) where: Base-Base interactions energy: -146.795 where: short stacking energy: -82.407 Base-Backbone interact. energy: -1.435 local terms energy: -134.766241 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -17.158 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: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -222.625622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.625622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.625622 (E_RNA) where: Base-Base interactions energy: -84.559 where: short stacking energy: -60.496 Base-Backbone interact. energy: -0.147 local terms energy: -137.919308 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: 0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -782.627376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.627376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.627376 (E_RNA) where: Base-Base interactions energy: -544.820 where: short stacking energy: -206.188 Base-Backbone interact. energy: -1.797 local terms energy: -236.009811 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -58.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -760.034712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.034712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.034712 (E_RNA) where: Base-Base interactions energy: -535.380 where: short stacking energy: -209.357 Base-Backbone interact. energy: 5.969 local terms energy: -230.623772 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -56.453 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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -683.544740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.544740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.544740 (E_RNA) where: Base-Base interactions energy: -455.885 where: short stacking energy: -182.366 Base-Backbone interact. energy: -0.412 local terms energy: -227.247357 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -695.522178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.522178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.522178 (E_RNA) where: Base-Base interactions energy: -485.907 where: short stacking energy: -185.693 Base-Backbone interact. energy: -1.087 local terms energy: -208.528642 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -42.838 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: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -525.950566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.950566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.950566 (E_RNA) where: Base-Base interactions energy: -339.285 where: short stacking energy: -157.277 Base-Backbone interact. energy: -1.952 local terms energy: -184.713524 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -44.175 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: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -531.474545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.474545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.474545 (E_RNA) where: Base-Base interactions energy: -347.351 where: short stacking energy: -151.889 Base-Backbone interact. energy: -2.204 local terms energy: -181.919467 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -507.292226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.292226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.292226 (E_RNA) where: Base-Base interactions energy: -331.270 where: short stacking energy: -154.877 Base-Backbone interact. energy: 0.012 local terms energy: -176.034565 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -21.851 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: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -428.070303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.070303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.070303 (E_RNA) where: Base-Base interactions energy: -274.295 where: short stacking energy: -125.724 Base-Backbone interact. energy: 5.712 local terms energy: -159.487153 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -18.016 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: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -301.742191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.742191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.742191 (E_RNA) where: Base-Base interactions energy: -159.409 where: short stacking energy: -73.703 Base-Backbone interact. energy: 0.655 local terms energy: -142.987392 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -261.890884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.890884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.890884 (E_RNA) where: Base-Base interactions energy: -136.902 where: short stacking energy: -63.896 Base-Backbone interact. energy: 0.897 local terms energy: -125.885589 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: 1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -771.149489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.149489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.149489 (E_RNA) where: Base-Base interactions energy: -539.055 where: short stacking energy: -203.658 Base-Backbone interact. energy: -0.632 local terms energy: -231.462927 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -56.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -760.211960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.211960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.211960 (E_RNA) where: Base-Base interactions energy: -534.445 where: short stacking energy: -203.997 Base-Backbone interact. energy: -1.231 local terms energy: -224.536040 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -59.277 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: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -687.134565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.134565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.134565 (E_RNA) where: Base-Base interactions energy: -486.765 where: short stacking energy: -191.804 Base-Backbone interact. energy: -0.440 local terms energy: -199.929286 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -704.281110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.281110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.281110 (E_RNA) where: Base-Base interactions energy: -485.844 where: short stacking energy: -189.700 Base-Backbone interact. energy: 0.391 local terms energy: -218.828358 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -58.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -542.687642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.687642 (E_RNA) where: Base-Base interactions energy: -360.915 where: short stacking energy: -161.464 Base-Backbone interact. energy: -1.548 local terms energy: -180.224500 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -526.621503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.621503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.621503 (E_RNA) where: Base-Base interactions energy: -363.190 where: short stacking energy: -147.539 Base-Backbone interact. energy: 1.612 local terms energy: -165.043446 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -493.050207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.050207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.050207 (E_RNA) where: Base-Base interactions energy: -322.360 where: short stacking energy: -143.466 Base-Backbone interact. energy: 1.914 local terms energy: -172.604038 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -34.385 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: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -394.371141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.371141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.371141 (E_RNA) where: Base-Base interactions energy: -243.821 where: short stacking energy: -107.967 Base-Backbone interact. energy: 0.782 local terms energy: -151.331781 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -273.876436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.876436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.876436 (E_RNA) where: Base-Base interactions energy: -124.507 where: short stacking energy: -62.214 Base-Backbone interact. energy: 0.862 local terms energy: -150.232160 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -315.045758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.045758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.045758 (E_RNA) where: Base-Base interactions energy: -173.212 where: short stacking energy: -81.469 Base-Backbone interact. energy: -3.915 local terms energy: -137.919153 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -8.747 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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -765.589081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.589081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.589081 (E_RNA) where: Base-Base interactions energy: -529.295 where: short stacking energy: -219.679 Base-Backbone interact. energy: 5.301 local terms energy: -241.595497 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -58.275 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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -757.751896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.751896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.751896 (E_RNA) where: Base-Base interactions energy: -532.526 where: short stacking energy: -199.358 Base-Backbone interact. energy: -0.533 local terms energy: -224.692619 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -695.614326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.614326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.614326 (E_RNA) where: Base-Base interactions energy: -490.308 where: short stacking energy: -183.227 Base-Backbone interact. energy: 1.905 local terms energy: -207.211331 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -686.702443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.702443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.702443 (E_RNA) where: Base-Base interactions energy: -464.222 where: short stacking energy: -199.068 Base-Backbone interact. energy: -0.506 local terms energy: -221.974397 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -60.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -543.198083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.198083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.198083 (E_RNA) where: Base-Base interactions energy: -341.186 where: short stacking energy: -155.430 Base-Backbone interact. energy: -2.267 local terms energy: -199.744390 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -488.530771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.530771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.530771 (E_RNA) where: Base-Base interactions energy: -307.665 where: short stacking energy: -131.237 Base-Backbone interact. energy: -1.278 local terms energy: -179.588187 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -515.467511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.467511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.467511 (E_RNA) where: Base-Base interactions energy: -329.310 where: short stacking energy: -140.378 Base-Backbone interact. energy: -1.981 local terms energy: -184.176910 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -395.030549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.030549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.030549 (E_RNA) where: Base-Base interactions energy: -232.492 where: short stacking energy: -115.897 Base-Backbone interact. energy: 5.879 local terms energy: -168.417068 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -264.524672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.524672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.524672 (E_RNA) where: Base-Base interactions energy: -127.212 where: short stacking energy: -61.593 Base-Backbone interact. energy: 1.757 local terms energy: -139.069583 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: 3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -256.949333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.949333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.949333 (E_RNA) where: Base-Base interactions energy: -131.923 where: short stacking energy: -73.764 Base-Backbone interact. energy: -0.664 local terms energy: -124.363283 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: 2.764 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: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -769.289932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.289932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.289932 (E_RNA) where: Base-Base interactions energy: -543.755 where: short stacking energy: -208.041 Base-Backbone interact. energy: -1.287 local terms energy: -224.248647 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -58.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -756.708383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.708383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.708383 (E_RNA) where: Base-Base interactions energy: -525.763 where: short stacking energy: -202.131 Base-Backbone interact. energy: 1.148 local terms energy: -232.094032 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -56.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -673.748230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.748230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.748230 (E_RNA) where: Base-Base interactions energy: -454.636 where: short stacking energy: -189.342 Base-Backbone interact. energy: -0.790 local terms energy: -218.322199 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -52.816 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: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -680.744093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.744093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.744093 (E_RNA) where: Base-Base interactions energy: -450.027 where: short stacking energy: -181.187 Base-Backbone interact. energy: -1.288 local terms energy: -229.429762 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -53.212 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: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -537.558834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.558834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.558834 (E_RNA) where: Base-Base interactions energy: -361.078 where: short stacking energy: -141.026 Base-Backbone interact. energy: -1.412 local terms energy: -175.069270 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -536.667693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.667693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.667693 (E_RNA) where: Base-Base interactions energy: -362.891 where: short stacking energy: -153.142 Base-Backbone interact. energy: -1.054 local terms energy: -172.722801 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -526.823594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.823594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.823594 (E_RNA) where: Base-Base interactions energy: -355.740 where: short stacking energy: -152.798 Base-Backbone interact. energy: -1.959 local terms energy: -169.124985 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -383.563953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.563953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.563953 (E_RNA) where: Base-Base interactions energy: -237.488 where: short stacking energy: -107.788 Base-Backbone interact. energy: -0.742 local terms energy: -145.333913 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -11.697 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: 236 Temperature: 1.300000 Total energy: -275.978121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.978121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.978121 (E_RNA) where: Base-Base interactions energy: -128.255 where: short stacking energy: -72.518 Base-Backbone interact. energy: -0.767 local terms energy: -146.956219 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -275.811202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.811202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.811202 (E_RNA) where: Base-Base interactions energy: -148.155 where: short stacking energy: -82.478 Base-Backbone interact. energy: -1.273 local terms energy: -126.382466 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -774.892088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.892088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.892088 (E_RNA) where: Base-Base interactions energy: -567.387 where: short stacking energy: -213.902 Base-Backbone interact. energy: -0.323 local terms energy: -207.181572 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -59.823 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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -738.615659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.615659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.615659 (E_RNA) where: Base-Base interactions energy: -522.947 where: short stacking energy: -195.948 Base-Backbone interact. energy: 5.987 local terms energy: -221.655329 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -688.418055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.418055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.418055 (E_RNA) where: Base-Base interactions energy: -480.176 where: short stacking energy: -188.686 Base-Backbone interact. energy: -0.126 local terms energy: -208.116190 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -56.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -673.363797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.363797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.363797 (E_RNA) where: Base-Base interactions energy: -456.716 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.607 local terms energy: -216.040994 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -554.655221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.655221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.655221 (E_RNA) where: Base-Base interactions energy: -367.305 where: short stacking energy: -141.494 Base-Backbone interact. energy: -1.089 local terms energy: -186.261063 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -511.090140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.090140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.090140 (E_RNA) where: Base-Base interactions energy: -337.278 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.349 local terms energy: -173.463268 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -535.383604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.383604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.383604 (E_RNA) where: Base-Base interactions energy: -345.258 where: short stacking energy: -142.842 Base-Backbone interact. energy: -1.792 local terms energy: -188.333946 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -374.606880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.606880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.606880 (E_RNA) where: Base-Base interactions energy: -213.129 where: short stacking energy: -92.665 Base-Backbone interact. energy: 2.166 local terms energy: -163.644084 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -21.078 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: 237 Temperature: 1.300000 Total energy: -299.412330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.412330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.412330 (E_RNA) where: Base-Base interactions energy: -158.705 where: short stacking energy: -83.611 Base-Backbone interact. energy: 1.649 local terms energy: -142.355936 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: 0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -281.592827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.592827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.592827 (E_RNA) where: Base-Base interactions energy: -158.377 where: short stacking energy: -97.117 Base-Backbone interact. energy: 2.783 local terms energy: -125.998169 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -801.594995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.594995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.594995 (E_RNA) where: Base-Base interactions energy: -571.215 where: short stacking energy: -198.216 Base-Backbone interact. energy: -0.065 local terms energy: -230.314492 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -744.573237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.573237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.573237 (E_RNA) where: Base-Base interactions energy: -525.754 where: short stacking energy: -194.907 Base-Backbone interact. energy: 5.720 local terms energy: -224.539295 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -690.319993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.319993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.319993 (E_RNA) where: Base-Base interactions energy: -477.555 where: short stacking energy: -193.436 Base-Backbone interact. energy: 1.756 local terms energy: -214.520833 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -657.314789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.314789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.314789 (E_RNA) where: Base-Base interactions energy: -451.209 where: short stacking energy: -170.086 Base-Backbone interact. energy: -1.839 local terms energy: -204.266928 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -552.924362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.924362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.924362 (E_RNA) where: Base-Base interactions energy: -350.133 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.800 local terms energy: -201.991991 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -547.696039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.696039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.696039 (E_RNA) where: Base-Base interactions energy: -380.899 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.849 local terms energy: -165.947536 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.485 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: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -516.139047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.139047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.139047 (E_RNA) where: Base-Base interactions energy: -333.634 where: short stacking energy: -137.344 Base-Backbone interact. energy: -1.856 local terms energy: -180.649233 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -377.556141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.556141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.556141 (E_RNA) where: Base-Base interactions energy: -216.180 where: short stacking energy: -102.165 Base-Backbone interact. energy: 0.815 local terms energy: -162.191292 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -351.282661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.282661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.282661 (E_RNA) where: Base-Base interactions energy: -197.011 where: short stacking energy: -87.090 Base-Backbone interact. energy: -1.966 local terms energy: -152.305438 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -284.429661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.429661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.429661 (E_RNA) where: Base-Base interactions energy: -163.822 where: short stacking energy: -90.819 Base-Backbone interact. energy: -0.247 local terms energy: -120.360526 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: 3.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -777.912394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.912394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.912394 (E_RNA) where: Base-Base interactions energy: -556.885 where: short stacking energy: -200.355 Base-Backbone interact. energy: -2.348 local terms energy: -218.679923 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -56.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -756.372589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.372589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.372589 (E_RNA) where: Base-Base interactions energy: -534.287 where: short stacking energy: -204.057 Base-Backbone interact. energy: 2.683 local terms energy: -224.768681 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -54.229 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: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -691.207107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.207107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.207107 (E_RNA) where: Base-Base interactions energy: -484.486 where: short stacking energy: -187.158 Base-Backbone interact. energy: -0.412 local terms energy: -206.309239 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -44.173 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: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -678.147043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.147043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.147043 (E_RNA) where: Base-Base interactions energy: -466.750 where: short stacking energy: -185.815 Base-Backbone interact. energy: -0.290 local terms energy: -211.106923 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -540.399694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.399694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.399694 (E_RNA) where: Base-Base interactions energy: -348.091 where: short stacking energy: -145.208 Base-Backbone interact. energy: -0.527 local terms energy: -191.782427 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -526.734864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.734864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.734864 (E_RNA) where: Base-Base interactions energy: -356.157 where: short stacking energy: -158.798 Base-Backbone interact. energy: 0.317 local terms energy: -170.895553 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -31.829 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: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -501.260579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.260579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.260579 (E_RNA) where: Base-Base interactions energy: -326.288 where: short stacking energy: -139.625 Base-Backbone interact. energy: -0.692 local terms energy: -174.280655 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -365.306200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.306200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.306200 (E_RNA) where: Base-Base interactions energy: -207.858 where: short stacking energy: -95.062 Base-Backbone interact. energy: -1.765 local terms energy: -155.683085 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -334.270729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.270729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.270729 (E_RNA) where: Base-Base interactions energy: -191.700 where: short stacking energy: -86.585 Base-Backbone interact. energy: -1.822 local terms energy: -140.748532 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -262.002792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.002792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.002792 (E_RNA) where: Base-Base interactions energy: -126.422 where: short stacking energy: -61.012 Base-Backbone interact. energy: 2.322 local terms energy: -137.902835 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: 2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -777.940001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.940001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.940001 (E_RNA) where: Base-Base interactions energy: -553.286 where: short stacking energy: -205.948 Base-Backbone interact. energy: 0.997 local terms energy: -225.650648 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -756.809907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.809907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.809907 (E_RNA) where: Base-Base interactions energy: -514.036 where: short stacking energy: -200.256 Base-Backbone interact. energy: -2.377 local terms energy: -240.397552 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -52.583 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -701.586553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.586553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.586553 (E_RNA) where: Base-Base interactions energy: -488.525 where: short stacking energy: -192.901 Base-Backbone interact. energy: -0.553 local terms energy: -212.508474 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -686.719063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.719063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.719063 (E_RNA) where: Base-Base interactions energy: -469.418 where: short stacking energy: -180.151 Base-Backbone interact. energy: -0.886 local terms energy: -216.414809 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -53.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -533.496157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.496157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.496157 (E_RNA) where: Base-Base interactions energy: -342.781 where: short stacking energy: -152.134 Base-Backbone interact. energy: -0.821 local terms energy: -189.893426 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -480.771896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.771896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.771896 (E_RNA) where: Base-Base interactions energy: -311.881 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.288 local terms energy: -168.603459 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -501.277638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.277638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.277638 (E_RNA) where: Base-Base interactions energy: -324.031 where: short stacking energy: -134.836 Base-Backbone interact. energy: -0.706 local terms energy: -176.541131 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -26.111 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -380.975526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.975526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.975526 (E_RNA) where: Base-Base interactions energy: -222.076 where: short stacking energy: -105.219 Base-Backbone interact. energy: -0.940 local terms energy: -157.959357 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -363.920405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.920405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.920405 (E_RNA) where: Base-Base interactions energy: -198.039 where: short stacking energy: -87.466 Base-Backbone interact. energy: -0.777 local terms energy: -165.104198 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -14.262 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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -316.728571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.728571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.728571 (E_RNA) where: Base-Base interactions energy: -169.178 where: short stacking energy: -90.385 Base-Backbone interact. energy: 0.746 local terms energy: -148.296927 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -779.134419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.134419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.134419 (E_RNA) where: Base-Base interactions energy: -552.886 where: short stacking energy: -200.378 Base-Backbone interact. energy: -1.344 local terms energy: -224.903818 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -56.188 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: 241 Temperature: 0.950000 Total energy: -731.958194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.958194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.958194 (E_RNA) where: Base-Base interactions energy: -522.636 where: short stacking energy: -183.206 Base-Backbone interact. energy: -1.374 local terms energy: -207.947684 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -43.001 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: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -676.151441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.151441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.151441 (E_RNA) where: Base-Base interactions energy: -470.301 where: short stacking energy: -193.940 Base-Backbone interact. energy: -1.080 local terms energy: -204.771082 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -29.765 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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -668.368043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.368043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.368043 (E_RNA) where: Base-Base interactions energy: -449.506 where: short stacking energy: -186.163 Base-Backbone interact. energy: -0.836 local terms energy: -218.025465 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -554.834413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.834413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.834413 (E_RNA) where: Base-Base interactions energy: -363.165 where: short stacking energy: -162.198 Base-Backbone interact. energy: -3.484 local terms energy: -188.185045 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -36.925 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: 241 Temperature: 1.150000 Total energy: -548.422320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.422320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.422320 (E_RNA) where: Base-Base interactions energy: -358.430 where: short stacking energy: -154.239 Base-Backbone interact. energy: 2.126 local terms energy: -192.118685 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -435.589152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.589152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.589152 (E_RNA) where: Base-Base interactions energy: -280.571 where: short stacking energy: -121.414 Base-Backbone interact. energy: 2.840 local terms energy: -157.857714 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -18.651 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: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -383.377214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.377214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.377214 (E_RNA) where: Base-Base interactions energy: -231.706 where: short stacking energy: -106.079 Base-Backbone interact. energy: 2.485 local terms energy: -154.156805 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -375.616673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.616673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.616673 (E_RNA) where: Base-Base interactions energy: -235.324 where: short stacking energy: -95.289 Base-Backbone interact. energy: 0.725 local terms energy: -141.018008 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -4.611 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: 241 Temperature: 1.350000 Total energy: -345.245202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.245202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.245202 (E_RNA) where: Base-Base interactions energy: -216.869 where: short stacking energy: -104.128 Base-Backbone interact. energy: -0.971 local terms energy: -127.405215 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -2.115 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: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -795.552251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.552251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.552251 (E_RNA) where: Base-Base interactions energy: -559.249 where: short stacking energy: -208.772 Base-Backbone interact. energy: -1.722 local terms energy: -234.581546 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -32.798 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: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -742.628026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.628026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.628026 (E_RNA) where: Base-Base interactions energy: -523.581 where: short stacking energy: -182.372 Base-Backbone interact. energy: 1.933 local terms energy: -220.980793 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -26.450 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: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -688.082723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.082723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.082723 (E_RNA) where: Base-Base interactions energy: -491.501 where: short stacking energy: -190.510 Base-Backbone interact. energy: -1.173 local terms energy: -195.409028 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -653.071738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.071738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.071738 (E_RNA) where: Base-Base interactions energy: -436.125 where: short stacking energy: -178.879 Base-Backbone interact. energy: -0.510 local terms energy: -216.436118 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -60.210 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: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -571.627388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.627388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.627388 (E_RNA) where: Base-Base interactions energy: -380.234 where: short stacking energy: -162.813 Base-Backbone interact. energy: -1.135 local terms energy: -190.258715 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -532.424909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.424909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.424909 (E_RNA) where: Base-Base interactions energy: -348.990 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.908 local terms energy: -182.526115 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -39.424 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: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -494.633627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.633627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.633627 (E_RNA) where: Base-Base interactions energy: -316.728 where: short stacking energy: -149.610 Base-Backbone interact. energy: 0.967 local terms energy: -178.872300 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -374.591724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.591724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.591724 (E_RNA) where: Base-Base interactions energy: -227.189 where: short stacking energy: -100.582 Base-Backbone interact. energy: 3.951 local terms energy: -151.353978 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -11.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -381.208103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.208103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.208103 (E_RNA) where: Base-Base interactions energy: -236.258 where: short stacking energy: -95.268 Base-Backbone interact. energy: -1.180 local terms energy: -143.770153 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -17.317 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: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -296.647400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.647400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.647400 (E_RNA) where: Base-Base interactions energy: -156.155 where: short stacking energy: -70.385 Base-Backbone interact. energy: 3.581 local terms energy: -144.073485 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: 3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -776.758214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.758214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.758214 (E_RNA) where: Base-Base interactions energy: -555.998 where: short stacking energy: -200.335 Base-Backbone interact. energy: 2.510 local terms energy: -223.269535 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -54.693 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: 243 Temperature: 0.950000 Total energy: -757.905014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.905014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.905014 (E_RNA) where: Base-Base interactions energy: -539.029 where: short stacking energy: -201.317 Base-Backbone interact. energy: -1.490 local terms energy: -217.386193 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -53.977 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: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -708.122472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.122472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.122472 (E_RNA) where: Base-Base interactions energy: -497.155 where: short stacking energy: -197.287 Base-Backbone interact. energy: -0.590 local terms energy: -210.376897 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -40.099 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: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -680.001774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.001774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.001774 (E_RNA) where: Base-Base interactions energy: -466.173 where: short stacking energy: -191.318 Base-Backbone interact. energy: -1.143 local terms energy: -212.685927 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -578.409631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.409631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.409631 (E_RNA) where: Base-Base interactions energy: -374.739 where: short stacking energy: -159.919 Base-Backbone interact. energy: -3.152 local terms energy: -200.518639 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -486.115536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.115536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.115536 (E_RNA) where: Base-Base interactions energy: -324.000 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.512 local terms energy: -161.602953 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -495.908313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.908313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.908313 (E_RNA) where: Base-Base interactions energy: -310.538 where: short stacking energy: -126.750 Base-Backbone interact. energy: -0.243 local terms energy: -185.126578 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -382.336662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.336662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.336662 (E_RNA) where: Base-Base interactions energy: -244.376 where: short stacking energy: -114.170 Base-Backbone interact. energy: 1.123 local terms energy: -139.083867 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -7.494 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: 243 Temperature: 1.300000 Total energy: -362.297328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.297328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.297328 (E_RNA) where: Base-Base interactions energy: -216.694 where: short stacking energy: -98.790 Base-Backbone interact. energy: 0.414 local terms energy: -146.017461 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -267.072968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.072968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.072968 (E_RNA) where: Base-Base interactions energy: -129.479 where: short stacking energy: -76.644 Base-Backbone interact. energy: -0.642 local terms energy: -136.952280 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -23.228 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: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -782.830577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.830577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.830577 (E_RNA) where: Base-Base interactions energy: -554.501 where: short stacking energy: -202.534 Base-Backbone interact. energy: -0.849 local terms energy: -227.479979 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -766.208041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.208041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.208041 (E_RNA) where: Base-Base interactions energy: -537.274 where: short stacking energy: -205.097 Base-Backbone interact. energy: 1.102 local terms energy: -230.036010 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -59.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -713.834168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.834168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.834168 (E_RNA) where: Base-Base interactions energy: -506.860 where: short stacking energy: -199.762 Base-Backbone interact. energy: -0.813 local terms energy: -206.160230 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -681.584271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.584271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.584271 (E_RNA) where: Base-Base interactions energy: -468.034 where: short stacking energy: -193.258 Base-Backbone interact. energy: -1.192 local terms energy: -212.358575 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -54.698 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -561.400919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.400919 (E_RNA) where: Base-Base interactions energy: -378.859 where: short stacking energy: -159.793 Base-Backbone interact. energy: -1.225 local terms energy: -181.316664 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -578.360703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.360703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.360703 (E_RNA) where: Base-Base interactions energy: -390.289 where: short stacking energy: -152.246 Base-Backbone interact. energy: -1.448 local terms energy: -186.624026 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -38.631 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: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -537.190659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.190659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.190659 (E_RNA) where: Base-Base interactions energy: -354.734 where: short stacking energy: -160.105 Base-Backbone interact. energy: -1.830 local terms energy: -180.626101 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -397.214447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.214447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.214447 (E_RNA) where: Base-Base interactions energy: -258.008 where: short stacking energy: -112.189 Base-Backbone interact. energy: 0.360 local terms energy: -139.566164 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -353.183756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.183756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.183756 (E_RNA) where: Base-Base interactions energy: -202.857 where: short stacking energy: -97.219 Base-Backbone interact. energy: -0.687 local terms energy: -149.639858 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -30.946 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: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -260.155167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.155167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.155167 (E_RNA) where: Base-Base interactions energy: -130.753 where: short stacking energy: -66.711 Base-Backbone interact. energy: 3.264 local terms energy: -132.666185 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -787.373697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.373697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.373697 (E_RNA) where: Base-Base interactions energy: -563.892 where: short stacking energy: -204.582 Base-Backbone interact. energy: -3.014 local terms energy: -220.467828 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -55.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -769.863412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.863412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.863412 (E_RNA) where: Base-Base interactions energy: -559.232 where: short stacking energy: -195.824 Base-Backbone interact. energy: -0.540 local terms energy: -210.090750 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -703.873993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.873993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.873993 (E_RNA) where: Base-Base interactions energy: -484.565 where: short stacking energy: -183.654 Base-Backbone interact. energy: 0.641 local terms energy: -219.949722 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -42.297 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -672.470005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.470005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.470005 (E_RNA) where: Base-Base interactions energy: -462.917 where: short stacking energy: -189.424 Base-Backbone interact. energy: -1.522 local terms energy: -208.030689 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -50.438 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: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -591.455870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.455870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.455870 (E_RNA) where: Base-Base interactions energy: -399.157 where: short stacking energy: -173.807 Base-Backbone interact. energy: -0.542 local terms energy: -191.757431 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -562.675634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.675634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.675634 (E_RNA) where: Base-Base interactions energy: -385.342 where: short stacking energy: -156.608 Base-Backbone interact. energy: -1.632 local terms energy: -175.701560 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -533.038480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.038480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.038480 (E_RNA) where: Base-Base interactions energy: -355.981 where: short stacking energy: -155.886 Base-Backbone interact. energy: -1.092 local terms energy: -175.965448 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -393.922239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.922239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.922239 (E_RNA) where: Base-Base interactions energy: -217.935 where: short stacking energy: -91.552 Base-Backbone interact. energy: -0.277 local terms energy: -175.710355 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -327.737535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.737535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.737535 (E_RNA) where: Base-Base interactions energy: -198.904 where: short stacking energy: -75.691 Base-Backbone interact. energy: 0.868 local terms energy: -129.701800 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -4.094 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: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -292.274528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.274528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.274528 (E_RNA) where: Base-Base interactions energy: -146.445 where: short stacking energy: -82.668 Base-Backbone interact. energy: -0.151 local terms energy: -145.679206 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -12.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -807.588672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.588672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.588672 (E_RNA) where: Base-Base interactions energy: -568.917 where: short stacking energy: -207.317 Base-Backbone interact. energy: 2.136 local terms energy: -240.807929 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -56.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -768.965135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.965135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.965135 (E_RNA) where: Base-Base interactions energy: -543.288 where: short stacking energy: -206.865 Base-Backbone interact. energy: -1.471 local terms energy: -224.206228 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -34.668 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: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -713.183711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.183711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.183711 (E_RNA) where: Base-Base interactions energy: -481.682 where: short stacking energy: -190.768 Base-Backbone interact. energy: -2.630 local terms energy: -228.871540 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -689.351437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.351437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.351437 (E_RNA) where: Base-Base interactions energy: -488.813 where: short stacking energy: -182.694 Base-Backbone interact. energy: 2.829 local terms energy: -203.367483 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -613.560286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.560286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.560286 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -166.334 Base-Backbone interact. energy: 0.988 local terms energy: -199.125290 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -36.783 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: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -560.899424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.899424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.899424 (E_RNA) where: Base-Base interactions energy: -380.611 where: short stacking energy: -159.009 Base-Backbone interact. energy: 0.001 local terms energy: -180.288906 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -526.651182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.651182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.651182 (E_RNA) where: Base-Base interactions energy: -346.935 where: short stacking energy: -158.493 Base-Backbone interact. energy: 0.200 local terms energy: -179.916072 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -383.416795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.416795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.416795 (E_RNA) where: Base-Base interactions energy: -224.144 where: short stacking energy: -100.910 Base-Backbone interact. energy: 1.257 local terms energy: -160.530076 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -297.948491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.948491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.948491 (E_RNA) where: Base-Base interactions energy: -175.496 where: short stacking energy: -91.594 Base-Backbone interact. energy: 1.703 local terms energy: -124.155423 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -275.172736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.172736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.172736 (E_RNA) where: Base-Base interactions energy: -136.474 where: short stacking energy: -86.181 Base-Backbone interact. energy: -0.582 local terms energy: -138.116548 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -787.569143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.569143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.569143 (E_RNA) where: Base-Base interactions energy: -546.887 where: short stacking energy: -208.348 Base-Backbone interact. energy: -1.177 local terms energy: -239.505029 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -60.685 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -754.628022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.628022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.628022 (E_RNA) where: Base-Base interactions energy: -524.620 where: short stacking energy: -191.352 Base-Backbone interact. energy: -1.348 local terms energy: -228.660363 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -715.002885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.002885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.002885 (E_RNA) where: Base-Base interactions energy: -479.332 where: short stacking energy: -198.580 Base-Backbone interact. energy: -1.452 local terms energy: -234.218336 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -693.778320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.778320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.778320 (E_RNA) where: Base-Base interactions energy: -473.087 where: short stacking energy: -187.348 Base-Backbone interact. energy: -0.550 local terms energy: -220.141346 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -29.002 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: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -626.391270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.391270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.391270 (E_RNA) where: Base-Base interactions energy: -419.904 where: short stacking energy: -177.854 Base-Backbone interact. energy: -0.136 local terms energy: -206.351156 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -579.811530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.811530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.811530 (E_RNA) where: Base-Base interactions energy: -379.519 where: short stacking energy: -153.119 Base-Backbone interact. energy: -0.273 local terms energy: -200.019692 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -522.562430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.562430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.562430 (E_RNA) where: Base-Base interactions energy: -342.068 where: short stacking energy: -147.834 Base-Backbone interact. energy: 1.846 local terms energy: -182.340062 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -422.763058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.763058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.763058 (E_RNA) where: Base-Base interactions energy: -271.541 where: short stacking energy: -111.878 Base-Backbone interact. energy: -1.361 local terms energy: -149.861024 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -15.234 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: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -317.181733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.181733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.181733 (E_RNA) where: Base-Base interactions energy: -162.257 where: short stacking energy: -93.170 Base-Backbone interact. energy: -0.543 local terms energy: -154.380979 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -243.866175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.866175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.866175 (E_RNA) where: Base-Base interactions energy: -131.792 where: short stacking energy: -64.480 Base-Backbone interact. energy: -1.232 local terms energy: -110.842201 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -11.978 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: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -775.876709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.876709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.876709 (E_RNA) where: Base-Base interactions energy: -550.132 where: short stacking energy: -214.075 Base-Backbone interact. energy: -1.059 local terms energy: -224.685789 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -28.922 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: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -759.751696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.751696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.751696 (E_RNA) where: Base-Base interactions energy: -540.834 where: short stacking energy: -194.734 Base-Backbone interact. energy: -0.919 local terms energy: -217.998588 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -56.865 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: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -726.678334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.678334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.678334 (E_RNA) where: Base-Base interactions energy: -498.785 where: short stacking energy: -202.233 Base-Backbone interact. energy: -0.214 local terms energy: -227.679912 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -65.477 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: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -663.583581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.583581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.583581 (E_RNA) where: Base-Base interactions energy: -468.785 where: short stacking energy: -178.431 Base-Backbone interact. energy: -0.828 local terms energy: -193.970167 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -633.541419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.541419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.541419 (E_RNA) where: Base-Base interactions energy: -415.398 where: short stacking energy: -186.381 Base-Backbone interact. energy: 0.042 local terms energy: -218.185491 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -49.850 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: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -563.373877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.373877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.373877 (E_RNA) where: Base-Base interactions energy: -385.363 where: short stacking energy: -138.194 Base-Backbone interact. energy: 0.284 local terms energy: -178.294340 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -506.032375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.032375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.032375 (E_RNA) where: Base-Base interactions energy: -321.046 where: short stacking energy: -150.197 Base-Backbone interact. energy: -1.408 local terms energy: -183.578118 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -489.670461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.670461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.670461 (E_RNA) where: Base-Base interactions energy: -322.004 where: short stacking energy: -140.306 Base-Backbone interact. energy: -0.476 local terms energy: -167.189836 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -296.839326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.839326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.839326 (E_RNA) where: Base-Base interactions energy: -152.190 where: short stacking energy: -82.962 Base-Backbone interact. energy: 6.554 local terms energy: -151.202860 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -272.045343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.045343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.045343 (E_RNA) where: Base-Base interactions energy: -137.528 where: short stacking energy: -54.298 Base-Backbone interact. energy: 1.624 local terms energy: -136.141196 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -791.527448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.527448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.527448 (E_RNA) where: Base-Base interactions energy: -576.365 where: short stacking energy: -215.823 Base-Backbone interact. energy: -0.841 local terms energy: -214.321551 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -52.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -750.901252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.901252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.901252 (E_RNA) where: Base-Base interactions energy: -539.356 where: short stacking energy: -179.549 Base-Backbone interact. energy: -0.117 local terms energy: -211.428701 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -45.744 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: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -726.054683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.054683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.054683 (E_RNA) where: Base-Base interactions energy: -499.710 where: short stacking energy: -206.709 Base-Backbone interact. energy: -0.444 local terms energy: -225.900277 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -68.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -665.885310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.885310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.885310 (E_RNA) where: Base-Base interactions energy: -464.212 where: short stacking energy: -188.246 Base-Backbone interact. energy: 1.012 local terms energy: -202.685820 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -47.042 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: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -601.594648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.594648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.594648 (E_RNA) where: Base-Base interactions energy: -397.157 where: short stacking energy: -164.374 Base-Backbone interact. energy: -1.480 local terms energy: -202.957697 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -574.949202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.949202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.949202 (E_RNA) where: Base-Base interactions energy: -378.050 where: short stacking energy: -156.012 Base-Backbone interact. energy: 2.340 local terms energy: -199.239252 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -503.897826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.897826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.897826 (E_RNA) where: Base-Base interactions energy: -330.973 where: short stacking energy: -138.965 Base-Backbone interact. energy: -1.247 local terms energy: -171.678590 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -510.749815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.749815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.749815 (E_RNA) where: Base-Base interactions energy: -337.246 where: short stacking energy: -135.915 Base-Backbone interact. energy: 2.412 local terms energy: -175.915398 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -29.684 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: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -279.579850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.579850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.579850 (E_RNA) where: Base-Base interactions energy: -143.417 where: short stacking energy: -86.386 Base-Backbone interact. energy: 3.663 local terms energy: -139.825565 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -269.033165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.033165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.033165 (E_RNA) where: Base-Base interactions energy: -133.989 where: short stacking energy: -74.004 Base-Backbone interact. energy: 2.175 local terms energy: -137.219138 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: 0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -788.845474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.845474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.845474 (E_RNA) where: Base-Base interactions energy: -556.111 where: short stacking energy: -201.616 Base-Backbone interact. energy: -0.548 local terms energy: -232.185804 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -55.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -747.629229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.629229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.629229 (E_RNA) where: Base-Base interactions energy: -535.461 where: short stacking energy: -194.301 Base-Backbone interact. energy: 0.054 local terms energy: -212.222050 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -713.596724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.596724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.596724 (E_RNA) where: Base-Base interactions energy: -496.467 where: short stacking energy: -197.808 Base-Backbone interact. energy: -3.218 local terms energy: -213.911128 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -62.113 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: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -667.332506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.332506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.332506 (E_RNA) where: Base-Base interactions energy: -466.194 where: short stacking energy: -173.361 Base-Backbone interact. energy: 0.140 local terms energy: -201.277728 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -600.041321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.041321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.041321 (E_RNA) where: Base-Base interactions energy: -407.548 where: short stacking energy: -161.370 Base-Backbone interact. energy: -1.312 local terms energy: -191.181654 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -562.538411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.538411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.538411 (E_RNA) where: Base-Base interactions energy: -382.916 where: short stacking energy: -141.252 Base-Backbone interact. energy: 0.883 local terms energy: -180.505734 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -27.559 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: 250 Temperature: 1.200000 Total energy: -532.394177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.394177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.394177 (E_RNA) where: Base-Base interactions energy: -350.979 where: short stacking energy: -155.409 Base-Backbone interact. energy: 0.599 local terms energy: -182.014167 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -486.888302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.888302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.888302 (E_RNA) where: Base-Base interactions energy: -308.931 where: short stacking energy: -142.796 Base-Backbone interact. energy: -0.939 local terms energy: -177.018440 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -29.668 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: 250 Temperature: 1.300000 Total energy: -298.526458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.526458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.526458 (E_RNA) where: Base-Base interactions energy: -168.689 where: short stacking energy: -87.260 Base-Backbone interact. energy: 6.050 local terms energy: -135.886921 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -17.265 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: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -276.004924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.004924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.004924 (E_RNA) where: Base-Base interactions energy: -123.388 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.180 local terms energy: -152.436752 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -8.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -771.690336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.690336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.690336 (E_RNA) where: Base-Base interactions energy: -546.405 where: short stacking energy: -196.024 Base-Backbone interact. energy: -1.445 local terms energy: -223.840349 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -750.387013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.387013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.387013 (E_RNA) where: Base-Base interactions energy: -532.624 where: short stacking energy: -175.319 Base-Backbone interact. energy: -0.255 local terms energy: -217.508225 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -713.614091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.614091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.614091 (E_RNA) where: Base-Base interactions energy: -493.495 where: short stacking energy: -192.052 Base-Backbone interact. energy: -0.796 local terms energy: -219.322445 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -60.850 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -692.747760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.747760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.747760 (E_RNA) where: Base-Base interactions energy: -490.110 where: short stacking energy: -183.569 Base-Backbone interact. energy: -0.665 local terms energy: -201.972131 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -584.251793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.251793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.251793 (E_RNA) where: Base-Base interactions energy: -388.235 where: short stacking energy: -168.649 Base-Backbone interact. energy: -2.221 local terms energy: -193.795378 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -610.684580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.684580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.684580 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -157.763 Base-Backbone interact. energy: -1.856 local terms energy: -182.726308 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -30.323 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: 251 Temperature: 1.200000 Total energy: -481.000363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.000363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.000363 (E_RNA) where: Base-Base interactions energy: -305.118 where: short stacking energy: -136.758 Base-Backbone interact. energy: -0.213 local terms energy: -175.669851 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -28.464 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -446.254101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.254101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.254101 (E_RNA) where: Base-Base interactions energy: -287.971 where: short stacking energy: -124.680 Base-Backbone interact. energy: 1.883 local terms energy: -160.166457 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -280.531701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.531701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.531701 (E_RNA) where: Base-Base interactions energy: -134.351 where: short stacking energy: -76.476 Base-Backbone interact. energy: -0.568 local terms energy: -145.613197 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -252.894226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.894226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.894226 (E_RNA) where: Base-Base interactions energy: -129.948 where: short stacking energy: -59.569 Base-Backbone interact. energy: -1.256 local terms energy: -121.690164 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: 3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -768.727096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.727096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.727096 (E_RNA) where: Base-Base interactions energy: -563.233 where: short stacking energy: -201.678 Base-Backbone interact. energy: -1.966 local terms energy: -203.528253 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -781.824820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.824820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.824820 (E_RNA) where: Base-Base interactions energy: -546.885 where: short stacking energy: -192.424 Base-Backbone interact. energy: -2.300 local terms energy: -232.639407 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -58.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -715.383309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.383309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.383309 (E_RNA) where: Base-Base interactions energy: -500.532 where: short stacking energy: -205.315 Base-Backbone interact. energy: -2.059 local terms energy: -212.791845 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -701.948032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.948032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.948032 (E_RNA) where: Base-Base interactions energy: -494.988 where: short stacking energy: -181.634 Base-Backbone interact. energy: 0.772 local terms energy: -207.732083 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -571.688095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.688095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.688095 (E_RNA) where: Base-Base interactions energy: -374.856 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.294 local terms energy: -196.537623 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -577.862412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.862412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.862412 (E_RNA) where: Base-Base interactions energy: -390.550 where: short stacking energy: -142.271 Base-Backbone interact. energy: -0.905 local terms energy: -186.407595 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -479.854536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.854536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.854536 (E_RNA) where: Base-Base interactions energy: -296.875 where: short stacking energy: -140.169 Base-Backbone interact. energy: -0.601 local terms energy: -182.378697 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -472.683304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.683304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.683304 (E_RNA) where: Base-Base interactions energy: -284.717 where: short stacking energy: -137.690 Base-Backbone interact. energy: -1.557 local terms energy: -186.409782 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -326.403167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.403167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.403167 (E_RNA) where: Base-Base interactions energy: -165.502 where: short stacking energy: -94.975 Base-Backbone interact. energy: -0.509 local terms energy: -160.391580 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -14.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -301.926010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.926010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.926010 (E_RNA) where: Base-Base interactions energy: -171.325 where: short stacking energy: -80.126 Base-Backbone interact. energy: 1.458 local terms energy: -132.058905 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: 0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -763.992260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.992260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.992260 (E_RNA) where: Base-Base interactions energy: -535.585 where: short stacking energy: -187.588 Base-Backbone interact. energy: -0.572 local terms energy: -227.835431 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -755.058096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.058096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.058096 (E_RNA) where: Base-Base interactions energy: -532.724 where: short stacking energy: -198.726 Base-Backbone interact. energy: -0.602 local terms energy: -221.732131 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -57.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -717.265777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.265777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.265777 (E_RNA) where: Base-Base interactions energy: -498.522 where: short stacking energy: -208.379 Base-Backbone interact. energy: -1.199 local terms energy: -217.544843 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -22.090 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: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -708.911106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.911106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.911106 (E_RNA) where: Base-Base interactions energy: -513.057 where: short stacking energy: -186.030 Base-Backbone interact. energy: -0.589 local terms energy: -195.265057 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -562.652124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.652124 (E_RNA) where: Base-Base interactions energy: -377.858 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.939 local terms energy: -183.854997 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -617.953272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.953272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.953272 (E_RNA) where: Base-Base interactions energy: -430.134 where: short stacking energy: -163.202 Base-Backbone interact. energy: 0.947 local terms energy: -188.766127 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -437.144331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.144331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.144331 (E_RNA) where: Base-Base interactions energy: -256.353 where: short stacking energy: -114.788 Base-Backbone interact. energy: -0.685 local terms energy: -180.106952 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -455.674112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.674112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.674112 (E_RNA) where: Base-Base interactions energy: -296.448 where: short stacking energy: -129.106 Base-Backbone interact. energy: 1.936 local terms energy: -161.162350 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -305.215185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.215185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.215185 (E_RNA) where: Base-Base interactions energy: -168.626 where: short stacking energy: -85.371 Base-Backbone interact. energy: -0.104 local terms energy: -136.485402 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -280.726172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.726172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.726172 (E_RNA) where: Base-Base interactions energy: -153.787 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.367 local terms energy: -126.572168 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -779.286442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.286442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.286442 (E_RNA) where: Base-Base interactions energy: -544.352 where: short stacking energy: -202.695 Base-Backbone interact. energy: -2.882 local terms energy: -232.052036 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -36.251 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: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -764.147282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.147282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.147282 (E_RNA) where: Base-Base interactions energy: -544.677 where: short stacking energy: -185.092 Base-Backbone interact. energy: -0.973 local terms energy: -218.497265 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -692.590213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.590213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.590213 (E_RNA) where: Base-Base interactions energy: -498.067 where: short stacking energy: -181.606 Base-Backbone interact. energy: 0.567 local terms energy: -195.090040 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -40.944 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -700.365184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.365184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.365184 (E_RNA) where: Base-Base interactions energy: -477.653 where: short stacking energy: -196.463 Base-Backbone interact. energy: -1.273 local terms energy: -221.439182 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -59.729 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: 254 Temperature: 1.100000 Total energy: -608.180257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.180257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.180257 (E_RNA) where: Base-Base interactions energy: -430.594 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.155 local terms energy: -177.431099 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -552.829492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.829492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.829492 (E_RNA) where: Base-Base interactions energy: -368.755 where: short stacking energy: -157.731 Base-Backbone interact. energy: 1.439 local terms energy: -185.513127 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -466.249817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.249817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.249817 (E_RNA) where: Base-Base interactions energy: -276.931 where: short stacking energy: -126.898 Base-Backbone interact. energy: -1.055 local terms energy: -188.263682 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -444.151692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.151692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.151692 (E_RNA) where: Base-Base interactions energy: -272.640 where: short stacking energy: -123.306 Base-Backbone interact. energy: -0.752 local terms energy: -170.759641 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -329.262626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.262626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.262626 (E_RNA) where: Base-Base interactions energy: -182.709 where: short stacking energy: -77.965 Base-Backbone interact. energy: -0.320 local terms energy: -146.233462 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -5.883 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: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -256.463564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.463564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.463564 (E_RNA) where: Base-Base interactions energy: -136.925 where: short stacking energy: -69.817 Base-Backbone interact. energy: -1.369 local terms energy: -118.169505 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -14.292 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: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -755.941449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.941449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.941449 (E_RNA) where: Base-Base interactions energy: -515.858 where: short stacking energy: -199.747 Base-Backbone interact. energy: -1.918 local terms energy: -238.166266 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -64.805 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -756.876355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.876355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.876355 (E_RNA) where: Base-Base interactions energy: -532.243 where: short stacking energy: -191.856 Base-Backbone interact. energy: -0.842 local terms energy: -223.792057 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -49.971 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: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -692.799661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.799661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.799661 (E_RNA) where: Base-Base interactions energy: -488.666 where: short stacking energy: -192.839 Base-Backbone interact. energy: 1.949 local terms energy: -206.083211 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -53.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -696.294846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.294846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.294846 (E_RNA) where: Base-Base interactions energy: -484.538 where: short stacking energy: -202.547 Base-Backbone interact. energy: -1.246 local terms energy: -210.511049 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -594.770213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.770213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.770213 (E_RNA) where: Base-Base interactions energy: -405.872 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.741 local terms energy: -188.157734 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -37.093 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: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -507.620263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.620263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.620263 (E_RNA) where: Base-Base interactions energy: -322.572 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.454 local terms energy: -184.593835 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -471.502554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.502554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.502554 (E_RNA) where: Base-Base interactions energy: -287.874 where: short stacking energy: -135.980 Base-Backbone interact. energy: 0.599 local terms energy: -184.227812 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -424.669373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.669373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.669373 (E_RNA) where: Base-Base interactions energy: -249.520 where: short stacking energy: -117.685 Base-Backbone interact. energy: -0.612 local terms energy: -174.537680 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -344.962794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.962794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.962794 (E_RNA) where: Base-Base interactions energy: -196.999 where: short stacking energy: -88.543 Base-Backbone interact. energy: 1.851 local terms energy: -149.814749 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -3.450 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: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -278.527139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.527139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.527139 (E_RNA) where: Base-Base interactions energy: -152.407 where: short stacking energy: -65.788 Base-Backbone interact. energy: -1.239 local terms energy: -124.880803 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -775.173498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.173498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.173498 (E_RNA) where: Base-Base interactions energy: -526.724 where: short stacking energy: -194.820 Base-Backbone interact. energy: -1.982 local terms energy: -246.466872 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -60.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -754.141085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.141085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.141085 (E_RNA) where: Base-Base interactions energy: -536.647 where: short stacking energy: -199.342 Base-Backbone interact. energy: 0.028 local terms energy: -217.522880 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -52.661 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: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -725.328292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.328292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.328292 (E_RNA) where: Base-Base interactions energy: -492.090 where: short stacking energy: -185.482 Base-Backbone interact. energy: -1.505 local terms energy: -231.732833 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -55.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -661.189656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.189656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.189656 (E_RNA) where: Base-Base interactions energy: -460.843 where: short stacking energy: -179.081 Base-Backbone interact. energy: -1.186 local terms energy: -199.161492 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -50.823 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: 256 Temperature: 1.100000 Total energy: -610.763681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.763681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.763681 (E_RNA) where: Base-Base interactions energy: -416.668 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.393 local terms energy: -193.702859 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -535.866452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.866452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.866452 (E_RNA) where: Base-Base interactions energy: -350.929 where: short stacking energy: -151.854 Base-Backbone interact. energy: -0.702 local terms energy: -184.235038 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -22.132 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -461.722688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.722688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.722688 (E_RNA) where: Base-Base interactions energy: -302.019 where: short stacking energy: -114.836 Base-Backbone interact. energy: 1.205 local terms energy: -160.908975 where: bonds (distance) C4'-P energy: -50.402 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -402.226976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.226976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.226976 (E_RNA) where: Base-Base interactions energy: -250.922 where: short stacking energy: -113.499 Base-Backbone interact. energy: 0.383 local terms energy: -151.687639 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -328.195823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.195823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.195823 (E_RNA) where: Base-Base interactions energy: -178.856 where: short stacking energy: -94.014 Base-Backbone interact. energy: -0.400 local terms energy: -148.939851 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -8.753 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: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -252.653589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.653589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.653589 (E_RNA) where: Base-Base interactions energy: -125.344 where: short stacking energy: -72.172 Base-Backbone interact. energy: -1.585 local terms energy: -125.724319 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -0.687 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: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -771.864459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.864459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.864459 (E_RNA) where: Base-Base interactions energy: -547.118 where: short stacking energy: -204.543 Base-Backbone interact. energy: -1.569 local terms energy: -223.177078 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -58.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -736.342525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.342525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.342525 (E_RNA) where: Base-Base interactions energy: -500.306 where: short stacking energy: -189.827 Base-Backbone interact. energy: 0.601 local terms energy: -236.637138 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -756.670733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.670733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.670733 (E_RNA) where: Base-Base interactions energy: -528.718 where: short stacking energy: -202.729 Base-Backbone interact. energy: -1.031 local terms energy: -226.921560 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -664.055700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.055700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.055700 (E_RNA) where: Base-Base interactions energy: -459.344 where: short stacking energy: -168.167 Base-Backbone interact. energy: 0.727 local terms energy: -205.438506 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -45.025 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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -655.976499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.976499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.976499 (E_RNA) where: Base-Base interactions energy: -467.981 where: short stacking energy: -195.024 Base-Backbone interact. energy: -0.830 local terms energy: -187.165702 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -508.250715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.250715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.250715 (E_RNA) where: Base-Base interactions energy: -324.200 where: short stacking energy: -136.909 Base-Backbone interact. energy: 0.592 local terms energy: -184.641870 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -549.362527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.362527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.362527 (E_RNA) where: Base-Base interactions energy: -353.416 where: short stacking energy: -147.244 Base-Backbone interact. energy: -0.618 local terms energy: -195.329256 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -394.837430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.837430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.837430 (E_RNA) where: Base-Base interactions energy: -237.131 where: short stacking energy: -105.824 Base-Backbone interact. energy: -0.298 local terms energy: -157.408281 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -12.752 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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -278.317993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.317993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.317993 (E_RNA) where: Base-Base interactions energy: -134.514 where: short stacking energy: -72.799 Base-Backbone interact. energy: -0.369 local terms energy: -143.434524 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -278.703758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.703758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.703758 (E_RNA) where: Base-Base interactions energy: -127.238 where: short stacking energy: -53.359 Base-Backbone interact. energy: -2.201 local terms energy: -149.265090 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -790.729152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.729152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.729152 (E_RNA) where: Base-Base interactions energy: -563.284 where: short stacking energy: -217.898 Base-Backbone interact. energy: 0.419 local terms energy: -227.863535 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -59.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -716.982872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.982872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.982872 (E_RNA) where: Base-Base interactions energy: -491.455 where: short stacking energy: -192.598 Base-Backbone interact. energy: -1.214 local terms energy: -224.313533 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -51.341 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: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -746.992820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.992820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.992820 (E_RNA) where: Base-Base interactions energy: -538.314 where: short stacking energy: -192.272 Base-Backbone interact. energy: 1.287 local terms energy: -209.965086 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -666.943632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.943632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.943632 (E_RNA) where: Base-Base interactions energy: -455.271 where: short stacking energy: -170.545 Base-Backbone interact. energy: 1.188 local terms energy: -212.860573 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -45.931 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: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -638.966624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.966624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.966624 (E_RNA) where: Base-Base interactions energy: -443.657 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.523 local terms energy: -194.786597 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -522.164885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.164885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.164885 (E_RNA) where: Base-Base interactions energy: -346.252 where: short stacking energy: -149.775 Base-Backbone interact. energy: 0.218 local terms energy: -176.131237 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -461.100510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.100510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.100510 (E_RNA) where: Base-Base interactions energy: -297.819 where: short stacking energy: -132.034 Base-Backbone interact. energy: -1.816 local terms energy: -161.465499 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -401.229141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.229141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.229141 (E_RNA) where: Base-Base interactions energy: -242.136 where: short stacking energy: -107.426 Base-Backbone interact. energy: 0.274 local terms energy: -159.367141 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -331.865152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.865152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.865152 (E_RNA) where: Base-Base interactions energy: -178.925 where: short stacking energy: -88.008 Base-Backbone interact. energy: -1.241 local terms energy: -151.698735 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -266.153386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.153386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.153386 (E_RNA) where: Base-Base interactions energy: -133.897 where: short stacking energy: -63.519 Base-Backbone interact. energy: -0.332 local terms energy: -131.924489 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: 2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -771.116754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.116754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.116754 (E_RNA) where: Base-Base interactions energy: -537.562 where: short stacking energy: -203.673 Base-Backbone interact. energy: -0.983 local terms energy: -232.571509 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -61.999 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: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -738.485244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.485244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.485244 (E_RNA) where: Base-Base interactions energy: -534.227 where: short stacking energy: -196.836 Base-Backbone interact. energy: 2.343 local terms energy: -206.600667 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -52.770 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: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -693.914927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.914927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.914927 (E_RNA) where: Base-Base interactions energy: -483.130 where: short stacking energy: -191.986 Base-Backbone interact. energy: -0.309 local terms energy: -210.476167 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -26.671 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: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -661.366865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.366865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.366865 (E_RNA) where: Base-Base interactions energy: -464.969 where: short stacking energy: -187.316 Base-Backbone interact. energy: -1.130 local terms energy: -195.267660 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -44.954 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -655.545086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.545086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.545086 (E_RNA) where: Base-Base interactions energy: -458.656 where: short stacking energy: -180.595 Base-Backbone interact. energy: -0.815 local terms energy: -196.074544 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -51.699 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: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -547.132293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.132293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.132293 (E_RNA) where: Base-Base interactions energy: -369.706 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.622 local terms energy: -176.804186 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -439.185436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.185436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.185436 (E_RNA) where: Base-Base interactions energy: -264.334 where: short stacking energy: -125.384 Base-Backbone interact. energy: -2.058 local terms energy: -172.792654 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -323.406597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.406597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.406597 (E_RNA) where: Base-Base interactions energy: -183.308 where: short stacking energy: -84.662 Base-Backbone interact. energy: 0.841 local terms energy: -140.940251 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -9.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -382.538571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.538571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.538571 (E_RNA) where: Base-Base interactions energy: -237.594 where: short stacking energy: -93.860 Base-Backbone interact. energy: -0.689 local terms energy: -144.255209 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -264.302230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.302230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.302230 (E_RNA) where: Base-Base interactions energy: -124.549 where: short stacking energy: -53.821 Base-Backbone interact. energy: -0.997 local terms energy: -138.755567 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -769.248124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.248124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.248124 (E_RNA) where: Base-Base interactions energy: -533.660 where: short stacking energy: -210.188 Base-Backbone interact. energy: -1.897 local terms energy: -233.690967 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -58.094 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -738.400003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.400003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.400003 (E_RNA) where: Base-Base interactions energy: -519.066 where: short stacking energy: -194.672 Base-Backbone interact. energy: -0.489 local terms energy: -218.845192 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -51.337 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: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -692.720919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.720919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.720919 (E_RNA) where: Base-Base interactions energy: -467.158 where: short stacking energy: -173.524 Base-Backbone interact. energy: -3.086 local terms energy: -222.477030 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -665.040336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.040336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.040336 (E_RNA) where: Base-Base interactions energy: -447.295 where: short stacking energy: -188.404 Base-Backbone interact. energy: -0.533 local terms energy: -217.212403 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -31.761 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: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -647.422111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.422111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.422111 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -182.594 Base-Backbone interact. energy: -0.867 local terms energy: -205.244832 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -49.834 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: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -589.474792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.474792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.474792 (E_RNA) where: Base-Base interactions energy: -402.761 where: short stacking energy: -180.045 Base-Backbone interact. energy: 0.359 local terms energy: -187.073281 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -52.664 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: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -444.792809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.792809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.792809 (E_RNA) where: Base-Base interactions energy: -276.675 where: short stacking energy: -126.644 Base-Backbone interact. energy: 0.427 local terms energy: -168.545316 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -325.119723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.119723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.119723 (E_RNA) where: Base-Base interactions energy: -182.017 where: short stacking energy: -95.406 Base-Backbone interact. energy: 3.449 local terms energy: -146.551477 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -356.532793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.532793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.532793 (E_RNA) where: Base-Base interactions energy: -199.317 where: short stacking energy: -79.475 Base-Backbone interact. energy: 0.271 local terms energy: -157.487527 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -13.820 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: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -255.757204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.757204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.757204 (E_RNA) where: Base-Base interactions energy: -119.003 where: short stacking energy: -70.481 Base-Backbone interact. energy: -0.668 local terms energy: -136.085807 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -16.279 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: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -761.558015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.558015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.558015 (E_RNA) where: Base-Base interactions energy: -526.210 where: short stacking energy: -203.272 Base-Backbone interact. energy: -1.280 local terms energy: -234.067544 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -58.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -761.762651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.762651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.762651 (E_RNA) where: Base-Base interactions energy: -540.164 where: short stacking energy: -194.543 Base-Backbone interact. energy: 3.784 local terms energy: -225.382728 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -717.766989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.766989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.766989 (E_RNA) where: Base-Base interactions energy: -503.569 where: short stacking energy: -193.099 Base-Backbone interact. energy: 0.381 local terms energy: -214.578809 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -676.318289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.318289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.318289 (E_RNA) where: Base-Base interactions energy: -458.480 where: short stacking energy: -188.341 Base-Backbone interact. energy: 0.034 local terms energy: -217.871817 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -56.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -640.438280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.438280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.438280 (E_RNA) where: Base-Base interactions energy: -442.625 where: short stacking energy: -180.836 Base-Backbone interact. energy: -0.072 local terms energy: -197.741273 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -543.871516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.871516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.871516 (E_RNA) where: Base-Base interactions energy: -347.844 where: short stacking energy: -138.816 Base-Backbone interact. energy: -1.398 local terms energy: -194.630045 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -443.766755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.766755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.766755 (E_RNA) where: Base-Base interactions energy: -256.178 where: short stacking energy: -119.616 Base-Backbone interact. energy: -1.736 local terms energy: -185.852264 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -29.785 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: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -423.823364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.823364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.823364 (E_RNA) where: Base-Base interactions energy: -276.988 where: short stacking energy: -123.037 Base-Backbone interact. energy: 0.323 local terms energy: -147.158196 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -320.700119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.700119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.700119 (E_RNA) where: Base-Base interactions energy: -168.045 where: short stacking energy: -98.182 Base-Backbone interact. energy: -1.170 local terms energy: -151.485939 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -9.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -242.312023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.312023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.312023 (E_RNA) where: Base-Base interactions energy: -109.668 where: short stacking energy: -78.897 Base-Backbone interact. energy: 1.716 local terms energy: -134.360664 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -8.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -769.266191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.266191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.266191 (E_RNA) where: Base-Base interactions energy: -545.633 where: short stacking energy: -202.370 Base-Backbone interact. energy: -2.623 local terms energy: -221.009968 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -51.220 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: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -747.950564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.950564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.950564 (E_RNA) where: Base-Base interactions energy: -520.124 where: short stacking energy: -203.676 Base-Backbone interact. energy: -1.043 local terms energy: -226.784229 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -56.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -709.426434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.426434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.426434 (E_RNA) where: Base-Base interactions energy: -485.799 where: short stacking energy: -191.440 Base-Backbone interact. energy: -2.376 local terms energy: -221.251378 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -661.261650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.261650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.261650 (E_RNA) where: Base-Base interactions energy: -467.212 where: short stacking energy: -190.083 Base-Backbone interact. energy: -0.799 local terms energy: -193.251335 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -590.789298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.789298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.789298 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.790 local terms energy: -191.105353 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -44.426 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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -635.795532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.795532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.795532 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.485 local terms energy: -208.353770 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -26.426 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: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -434.775735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.775735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.775735 (E_RNA) where: Base-Base interactions energy: -284.627 where: short stacking energy: -129.549 Base-Backbone interact. energy: -0.792 local terms energy: -149.357229 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -464.175652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.175652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.175652 (E_RNA) where: Base-Base interactions energy: -296.730 where: short stacking energy: -145.645 Base-Backbone interact. energy: -1.208 local terms energy: -166.237431 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -276.864058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.864058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.864058 (E_RNA) where: Base-Base interactions energy: -146.211 where: short stacking energy: -83.830 Base-Backbone interact. energy: 1.811 local terms energy: -132.463496 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: 6.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -289.037185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.037185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.037185 (E_RNA) where: Base-Base interactions energy: -142.962 where: short stacking energy: -82.230 Base-Backbone interact. energy: 1.223 local terms energy: -147.298607 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -761.184452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.184452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.184452 (E_RNA) where: Base-Base interactions energy: -526.347 where: short stacking energy: -189.829 Base-Backbone interact. energy: -1.824 local terms energy: -233.013137 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -741.437811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.437811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.437811 (E_RNA) where: Base-Base interactions energy: -515.229 where: short stacking energy: -195.518 Base-Backbone interact. energy: -1.254 local terms energy: -224.955205 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -56.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -707.037566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.037566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.037566 (E_RNA) where: Base-Base interactions energy: -491.074 where: short stacking energy: -190.775 Base-Backbone interact. energy: -1.075 local terms energy: -214.889346 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -55.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -669.731896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.731896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.731896 (E_RNA) where: Base-Base interactions energy: -451.412 where: short stacking energy: -175.941 Base-Backbone interact. energy: -0.856 local terms energy: -217.463774 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -557.649873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.649873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.649873 (E_RNA) where: Base-Base interactions energy: -360.857 where: short stacking energy: -174.226 Base-Backbone interact. energy: 0.702 local terms energy: -197.494633 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -582.761795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.761795 (E_RNA) where: Base-Base interactions energy: -393.617 where: short stacking energy: -173.684 Base-Backbone interact. energy: -1.070 local terms energy: -188.074369 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -442.908170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.908170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.908170 (E_RNA) where: Base-Base interactions energy: -284.665 where: short stacking energy: -131.638 Base-Backbone interact. energy: -0.619 local terms energy: -157.623783 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -451.913359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.913359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.913359 (E_RNA) where: Base-Base interactions energy: -303.465 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.486 local terms energy: -147.962015 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -261.950091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.950091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.950091 (E_RNA) where: Base-Base interactions energy: -122.831 where: short stacking energy: -72.592 Base-Backbone interact. energy: 0.015 local terms energy: -139.134166 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -276.232198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.232198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.232198 (E_RNA) where: Base-Base interactions energy: -141.555 where: short stacking energy: -71.694 Base-Backbone interact. energy: -1.193 local terms energy: -133.483953 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -4.712 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: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -754.489405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.489405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.489405 (E_RNA) where: Base-Base interactions energy: -513.172 where: short stacking energy: -191.227 Base-Backbone interact. energy: -0.394 local terms energy: -240.923604 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -58.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -754.415140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.415140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.415140 (E_RNA) where: Base-Base interactions energy: -528.296 where: short stacking energy: -204.807 Base-Backbone interact. energy: -2.461 local terms energy: -223.658531 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -53.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -712.283606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.283606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.283606 (E_RNA) where: Base-Base interactions energy: -487.496 where: short stacking energy: -192.258 Base-Backbone interact. energy: -1.347 local terms energy: -223.440697 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -55.164 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: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -696.347890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.347890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.347890 (E_RNA) where: Base-Base interactions energy: -481.459 where: short stacking energy: -198.578 Base-Backbone interact. energy: -0.170 local terms energy: -214.718248 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -55.927 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: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -581.521505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.521505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.521505 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.557 local terms energy: -181.020769 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -40.767 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: 264 Temperature: 1.150000 Total energy: -550.818026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.818026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.818026 (E_RNA) where: Base-Base interactions energy: -370.675 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.005 local terms energy: -180.137957 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -484.190606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.190606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.190606 (E_RNA) where: Base-Base interactions energy: -319.103 where: short stacking energy: -142.680 Base-Backbone interact. energy: -1.040 local terms energy: -164.046732 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -397.270507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.270507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.270507 (E_RNA) where: Base-Base interactions energy: -247.507 where: short stacking energy: -109.301 Base-Backbone interact. energy: 2.558 local terms energy: -152.321529 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -16.522 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: 264 Temperature: 1.300000 Total energy: -264.969073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.969073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.969073 (E_RNA) where: Base-Base interactions energy: -146.128 where: short stacking energy: -90.176 Base-Backbone interact. energy: 3.899 local terms energy: -122.739621 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -293.305257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.305257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.305257 (E_RNA) where: Base-Base interactions energy: -152.684 where: short stacking energy: -71.911 Base-Backbone interact. energy: 1.247 local terms energy: -141.868763 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -773.470630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.470630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.470630 (E_RNA) where: Base-Base interactions energy: -549.211 where: short stacking energy: -214.163 Base-Backbone interact. energy: -1.867 local terms energy: -222.392628 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -60.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -744.819883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.819883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.819883 (E_RNA) where: Base-Base interactions energy: -528.058 where: short stacking energy: -196.934 Base-Backbone interact. energy: -1.810 local terms energy: -214.951388 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -704.980706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.980706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.980706 (E_RNA) where: Base-Base interactions energy: -486.883 where: short stacking energy: -182.400 Base-Backbone interact. energy: -1.954 local terms energy: -216.143888 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -692.596613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.596613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.596613 (E_RNA) where: Base-Base interactions energy: -482.674 where: short stacking energy: -194.581 Base-Backbone interact. energy: -0.593 local terms energy: -209.329259 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -45.056 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: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -646.071063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.071063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.071063 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -184.069 Base-Backbone interact. energy: 0.415 local terms energy: -221.270936 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -55.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -543.639184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.639184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.639184 (E_RNA) where: Base-Base interactions energy: -366.189 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.717 local terms energy: -176.733810 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -426.989478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.989478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.989478 (E_RNA) where: Base-Base interactions energy: -243.322 where: short stacking energy: -123.253 Base-Backbone interact. energy: 3.178 local terms energy: -186.844942 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -435.519922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.519922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.519922 (E_RNA) where: Base-Base interactions energy: -274.445 where: short stacking energy: -118.302 Base-Backbone interact. energy: 0.856 local terms energy: -161.930045 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -297.688576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.688576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.688576 (E_RNA) where: Base-Base interactions energy: -165.024 where: short stacking energy: -93.783 Base-Backbone interact. energy: -0.381 local terms energy: -132.283414 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -269.215649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.215649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.215649 (E_RNA) where: Base-Base interactions energy: -138.071 where: short stacking energy: -71.437 Base-Backbone interact. energy: 0.781 local terms energy: -131.925625 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -771.595937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.595937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.595937 (E_RNA) where: Base-Base interactions energy: -539.430 where: short stacking energy: -220.980 Base-Backbone interact. energy: -3.198 local terms energy: -228.967493 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -59.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -758.360343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.360343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.360343 (E_RNA) where: Base-Base interactions energy: -537.655 where: short stacking energy: -191.820 Base-Backbone interact. energy: 0.169 local terms energy: -220.874532 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -720.059070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.059070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.059070 (E_RNA) where: Base-Base interactions energy: -513.888 where: short stacking energy: -189.591 Base-Backbone interact. energy: -2.071 local terms energy: -204.099363 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -25.224 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: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -689.704862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.704862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.704862 (E_RNA) where: Base-Base interactions energy: -468.664 where: short stacking energy: -193.035 Base-Backbone interact. energy: 1.347 local terms energy: -222.388139 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -641.145575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.145575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.145575 (E_RNA) where: Base-Base interactions energy: -419.812 where: short stacking energy: -184.498 Base-Backbone interact. energy: 1.936 local terms energy: -223.270413 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -55.726 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: 266 Temperature: 1.150000 Total energy: -549.530183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.530183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.530183 (E_RNA) where: Base-Base interactions energy: -366.004 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.485 local terms energy: -183.041495 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -455.734776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.734776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.734776 (E_RNA) where: Base-Base interactions energy: -308.298 where: short stacking energy: -117.545 Base-Backbone interact. energy: -2.018 local terms energy: -145.419021 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -17.697 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: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -454.034166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.034166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.034166 (E_RNA) where: Base-Base interactions energy: -280.617 where: short stacking energy: -132.274 Base-Backbone interact. energy: -0.184 local terms energy: -173.232925 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -299.494987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.494987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.494987 (E_RNA) where: Base-Base interactions energy: -164.011 where: short stacking energy: -96.441 Base-Backbone interact. energy: 2.816 local terms energy: -138.300249 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -304.745614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.745614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.745614 (E_RNA) where: Base-Base interactions energy: -164.931 where: short stacking energy: -92.967 Base-Backbone interact. energy: -0.129 local terms energy: -139.685933 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -752.897821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.897821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.897821 (E_RNA) where: Base-Base interactions energy: -516.628 where: short stacking energy: -196.886 Base-Backbone interact. energy: -0.199 local terms energy: -236.071090 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -55.874 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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -713.655225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.655225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.655225 (E_RNA) where: Base-Base interactions energy: -498.488 where: short stacking energy: -194.168 Base-Backbone interact. energy: 1.043 local terms energy: -216.210453 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -56.642 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: 267 Temperature: 1.000000 Total energy: -747.585712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.585712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.585712 (E_RNA) where: Base-Base interactions energy: -523.239 where: short stacking energy: -196.568 Base-Backbone interact. energy: 0.081 local terms energy: -224.427558 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -53.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -716.154149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.154149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.154149 (E_RNA) where: Base-Base interactions energy: -485.856 where: short stacking energy: -201.099 Base-Backbone interact. energy: -0.515 local terms energy: -229.783717 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -56.605 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: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -624.185769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.185769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.185769 (E_RNA) where: Base-Base interactions energy: -419.491 where: short stacking energy: -190.966 Base-Backbone interact. energy: -0.325 local terms energy: -204.370200 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -552.571601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.571601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.571601 (E_RNA) where: Base-Base interactions energy: -361.655 where: short stacking energy: -156.845 Base-Backbone interact. energy: -1.810 local terms energy: -189.106875 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -27.910 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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -431.649081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.649081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.649081 (E_RNA) where: Base-Base interactions energy: -260.351 where: short stacking energy: -136.231 Base-Backbone interact. energy: 0.514 local terms energy: -171.812249 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -437.389575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.389575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.389575 (E_RNA) where: Base-Base interactions energy: -285.768 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.892 local terms energy: -150.730303 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -302.949978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.949978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.949978 (E_RNA) where: Base-Base interactions energy: -158.413 where: short stacking energy: -93.985 Base-Backbone interact. energy: 0.982 local terms energy: -145.519405 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -269.809957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.809957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.809957 (E_RNA) where: Base-Base interactions energy: -124.161 where: short stacking energy: -69.608 Base-Backbone interact. energy: -1.875 local terms energy: -143.773250 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -772.049951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.049951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.049951 (E_RNA) where: Base-Base interactions energy: -543.663 where: short stacking energy: -223.813 Base-Backbone interact. energy: -1.816 local terms energy: -226.570735 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -735.752439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.752439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.752439 (E_RNA) where: Base-Base interactions energy: -527.093 where: short stacking energy: -193.035 Base-Backbone interact. energy: -1.416 local terms energy: -207.243359 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -717.213657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.213657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.213657 (E_RNA) where: Base-Base interactions energy: -480.338 where: short stacking energy: -209.804 Base-Backbone interact. energy: -0.118 local terms energy: -236.758432 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -63.574 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: 268 Temperature: 1.050000 Total energy: -703.998519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.998519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.998519 (E_RNA) where: Base-Base interactions energy: -507.652 where: short stacking energy: -180.328 Base-Backbone interact. energy: 4.525 local terms energy: -200.871850 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -619.714614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.714614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.714614 (E_RNA) where: Base-Base interactions energy: -408.201 where: short stacking energy: -180.208 Base-Backbone interact. energy: -2.065 local terms energy: -209.448311 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -29.161 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: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -555.418240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.418240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.418240 (E_RNA) where: Base-Base interactions energy: -368.044 where: short stacking energy: -153.332 Base-Backbone interact. energy: -0.378 local terms energy: -186.995897 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -31.632 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -401.644582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.644582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.644582 (E_RNA) where: Base-Base interactions energy: -249.699 where: short stacking energy: -124.782 Base-Backbone interact. energy: 0.401 local terms energy: -152.346374 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -14.465 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: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -390.138241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.138241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.138241 (E_RNA) where: Base-Base interactions energy: -241.077 where: short stacking energy: -105.047 Base-Backbone interact. energy: 0.900 local terms energy: -149.960765 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -324.386958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.386958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.386958 (E_RNA) where: Base-Base interactions energy: -174.034 where: short stacking energy: -105.896 Base-Backbone interact. energy: -0.646 local terms energy: -149.707083 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -13.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -259.812354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.812354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.812354 (E_RNA) where: Base-Base interactions energy: -129.568 where: short stacking energy: -80.537 Base-Backbone interact. energy: 1.315 local terms energy: -131.559551 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -4.507 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: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -761.035920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.035920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.035920 (E_RNA) where: Base-Base interactions energy: -520.707 where: short stacking energy: -204.601 Base-Backbone interact. energy: -2.686 local terms energy: -237.642975 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -60.187 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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -741.484640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.484640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.484640 (E_RNA) where: Base-Base interactions energy: -521.916 where: short stacking energy: -197.768 Base-Backbone interact. energy: -1.258 local terms energy: -218.310682 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -720.054699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.054699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.054699 (E_RNA) where: Base-Base interactions energy: -485.440 where: short stacking energy: -204.727 Base-Backbone interact. energy: -0.471 local terms energy: -234.143436 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -703.392100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.392100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.392100 (E_RNA) where: Base-Base interactions energy: -498.682 where: short stacking energy: -185.364 Base-Backbone interact. energy: -0.374 local terms energy: -204.335449 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -43.837 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: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -653.355302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.355302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.355302 (E_RNA) where: Base-Base interactions energy: -445.805 where: short stacking energy: -188.747 Base-Backbone interact. energy: -0.431 local terms energy: -207.119310 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -560.406969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.406969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.406969 (E_RNA) where: Base-Base interactions energy: -377.228 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.318 local terms energy: -182.861377 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -27.553 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -438.177058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.177058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.177058 (E_RNA) where: Base-Base interactions energy: -258.698 where: short stacking energy: -124.100 Base-Backbone interact. energy: -1.197 local terms energy: -178.281781 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -413.855879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.855879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.855879 (E_RNA) where: Base-Base interactions energy: -245.045 where: short stacking energy: -120.612 Base-Backbone interact. energy: 0.816 local terms energy: -169.626664 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -330.588648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.588648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.588648 (E_RNA) where: Base-Base interactions energy: -170.406 where: short stacking energy: -100.847 Base-Backbone interact. energy: 1.495 local terms energy: -161.677780 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -190.076502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.076502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.076502 (E_RNA) where: Base-Base interactions energy: -66.013 where: short stacking energy: -35.270 Base-Backbone interact. energy: -0.485 local terms energy: -123.577608 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: 10.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -752.463276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.463276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.463276 (E_RNA) where: Base-Base interactions energy: -522.014 where: short stacking energy: -203.159 Base-Backbone interact. energy: -0.510 local terms energy: -229.939099 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -732.159029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.159029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.159029 (E_RNA) where: Base-Base interactions energy: -518.948 where: short stacking energy: -188.795 Base-Backbone interact. energy: 0.811 local terms energy: -214.021722 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -53.313 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: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -729.927260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.927260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.927260 (E_RNA) where: Base-Base interactions energy: -513.211 where: short stacking energy: -186.352 Base-Backbone interact. energy: -1.412 local terms energy: -215.303800 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -675.149695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.149695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.149695 (E_RNA) where: Base-Base interactions energy: -454.851 where: short stacking energy: -184.449 Base-Backbone interact. energy: 0.767 local terms energy: -221.066646 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -679.254041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.254041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.254041 (E_RNA) where: Base-Base interactions energy: -457.123 where: short stacking energy: -199.076 Base-Backbone interact. energy: -0.530 local terms energy: -221.600409 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -59.027 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: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -556.423767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.423767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.423767 (E_RNA) where: Base-Base interactions energy: -366.293 where: short stacking energy: -146.753 Base-Backbone interact. energy: 0.197 local terms energy: -190.327294 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -459.211472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.211472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.211472 (E_RNA) where: Base-Base interactions energy: -290.089 where: short stacking energy: -124.459 Base-Backbone interact. energy: -1.940 local terms energy: -167.181925 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -22.549 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: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -388.635450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.635450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.635450 (E_RNA) where: Base-Base interactions energy: -236.323 where: short stacking energy: -108.528 Base-Backbone interact. energy: -0.192 local terms energy: -152.120499 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -24.504 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: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -301.555449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.555449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.555449 (E_RNA) where: Base-Base interactions energy: -163.857 where: short stacking energy: -95.792 Base-Backbone interact. energy: -2.291 local terms energy: -135.407558 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -8.186 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: 270 Temperature: 1.350000 Total energy: -230.829256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.829256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.829256 (E_RNA) where: Base-Base interactions energy: -116.510 where: short stacking energy: -53.568 Base-Backbone interact. energy: -0.816 local terms energy: -113.503481 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -12.222 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: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -771.915502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.915502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.915502 (E_RNA) where: Base-Base interactions energy: -536.569 where: short stacking energy: -210.909 Base-Backbone interact. energy: -0.080 local terms energy: -235.265941 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -60.603 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -753.324240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.324240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.324240 (E_RNA) where: Base-Base interactions energy: -530.225 where: short stacking energy: -192.926 Base-Backbone interact. energy: -0.441 local terms energy: -222.658363 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -722.180210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.180210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.180210 (E_RNA) where: Base-Base interactions energy: -509.785 where: short stacking energy: -186.910 Base-Backbone interact. energy: -0.208 local terms energy: -212.187024 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -28.345 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: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -698.296170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.296170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.296170 (E_RNA) where: Base-Base interactions energy: -492.095 where: short stacking energy: -198.449 Base-Backbone interact. energy: -0.604 local terms energy: -205.596923 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -655.687150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.687150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.687150 (E_RNA) where: Base-Base interactions energy: -442.486 where: short stacking energy: -188.047 Base-Backbone interact. energy: -1.248 local terms energy: -211.953628 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -56.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -545.505830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.505830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.505830 (E_RNA) where: Base-Base interactions energy: -380.513 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.918 local terms energy: -164.074439 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -31.836 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -487.269897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.269897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.269897 (E_RNA) where: Base-Base interactions energy: -308.163 where: short stacking energy: -137.129 Base-Backbone interact. energy: -0.934 local terms energy: -178.172974 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -398.233274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.233274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.233274 (E_RNA) where: Base-Base interactions energy: -254.138 where: short stacking energy: -97.841 Base-Backbone interact. energy: 0.732 local terms energy: -144.827244 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -12.752 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: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -322.570010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.570010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.570010 (E_RNA) where: Base-Base interactions energy: -170.612 where: short stacking energy: -79.800 Base-Backbone interact. energy: -0.506 local terms energy: -151.452626 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -27.848 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: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -236.120695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.120695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.120695 (E_RNA) where: Base-Base interactions energy: -120.146 where: short stacking energy: -66.055 Base-Backbone interact. energy: 1.423 local terms energy: -117.396927 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: 8.739 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: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -762.570791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.570791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.570791 (E_RNA) where: Base-Base interactions energy: -530.862 where: short stacking energy: -196.111 Base-Backbone interact. energy: -0.751 local terms energy: -230.958230 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -33.114 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: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -755.124034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.124034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.124034 (E_RNA) where: Base-Base interactions energy: -516.958 where: short stacking energy: -198.605 Base-Backbone interact. energy: -1.506 local terms energy: -236.659939 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -57.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -713.967273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.967273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.967273 (E_RNA) where: Base-Base interactions energy: -497.471 where: short stacking energy: -191.368 Base-Backbone interact. energy: 2.059 local terms energy: -218.555408 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -673.309692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.309692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.309692 (E_RNA) where: Base-Base interactions energy: -468.405 where: short stacking energy: -189.010 Base-Backbone interact. energy: -0.614 local terms energy: -204.290696 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -583.086035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.086035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086035 (E_RNA) where: Base-Base interactions energy: -397.749 where: short stacking energy: -168.245 Base-Backbone interact. energy: -1.549 local terms energy: -183.788440 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -562.852287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.852287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.852287 (E_RNA) where: Base-Base interactions energy: -370.297 where: short stacking energy: -157.671 Base-Backbone interact. energy: -2.039 local terms energy: -190.517039 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -491.659735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.659735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.659735 (E_RNA) where: Base-Base interactions energy: -301.012 where: short stacking energy: -128.873 Base-Backbone interact. energy: -0.922 local terms energy: -189.725183 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -356.584456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.584456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.584456 (E_RNA) where: Base-Base interactions energy: -208.393 where: short stacking energy: -100.738 Base-Backbone interact. energy: -1.519 local terms energy: -146.672673 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -273.751288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.751288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.751288 (E_RNA) where: Base-Base interactions energy: -148.674 where: short stacking energy: -67.738 Base-Backbone interact. energy: -1.674 local terms energy: -123.403785 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: 8.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -288.701999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.701999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.701999 (E_RNA) where: Base-Base interactions energy: -139.040 where: short stacking energy: -90.032 Base-Backbone interact. energy: -0.257 local terms energy: -149.404646 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -11.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -762.567819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.567819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.567819 (E_RNA) where: Base-Base interactions energy: -549.499 where: short stacking energy: -189.969 Base-Backbone interact. energy: -0.100 local terms energy: -212.968227 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -753.412308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.412308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.412308 (E_RNA) where: Base-Base interactions energy: -513.070 where: short stacking energy: -204.412 Base-Backbone interact. energy: -0.996 local terms energy: -239.346579 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -63.591 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: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -711.111496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.111496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.111496 (E_RNA) where: Base-Base interactions energy: -505.105 where: short stacking energy: -176.687 Base-Backbone interact. energy: -0.468 local terms energy: -205.538583 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -679.700757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.700757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.700757 (E_RNA) where: Base-Base interactions energy: -461.599 where: short stacking energy: -195.360 Base-Backbone interact. energy: -0.530 local terms energy: -217.572600 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -54.100 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: 273 Temperature: 1.100000 Total energy: -587.840114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.840114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.840114 (E_RNA) where: Base-Base interactions energy: -375.584 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.997 local terms energy: -211.258706 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -555.879748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.879748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.879748 (E_RNA) where: Base-Base interactions energy: -355.003 where: short stacking energy: -158.786 Base-Backbone interact. energy: 0.347 local terms energy: -201.222956 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -477.580048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.580048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.580048 (E_RNA) where: Base-Base interactions energy: -302.974 where: short stacking energy: -145.594 Base-Backbone interact. energy: -1.988 local terms energy: -172.618346 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -369.191995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.191995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.191995 (E_RNA) where: Base-Base interactions energy: -239.302 where: short stacking energy: -107.779 Base-Backbone interact. energy: -1.952 local terms energy: -127.938076 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -19.510 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: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -315.682718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.682718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.682718 (E_RNA) where: Base-Base interactions energy: -182.164 where: short stacking energy: -93.310 Base-Backbone interact. energy: -0.632 local terms energy: -132.886300 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -293.929035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.929035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.929035 (E_RNA) where: Base-Base interactions energy: -160.181 where: short stacking energy: -83.117 Base-Backbone interact. energy: -0.290 local terms energy: -133.458439 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -766.512557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.512557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.512557 (E_RNA) where: Base-Base interactions energy: -550.658 where: short stacking energy: -201.661 Base-Backbone interact. energy: -0.968 local terms energy: -214.885930 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -771.852454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.852454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.852454 (E_RNA) where: Base-Base interactions energy: -536.191 where: short stacking energy: -212.362 Base-Backbone interact. energy: -0.744 local terms energy: -234.917111 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -62.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -700.760748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.760748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.760748 (E_RNA) where: Base-Base interactions energy: -496.116 where: short stacking energy: -189.726 Base-Backbone interact. energy: -1.692 local terms energy: -202.952369 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -49.347 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: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -658.218247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.218247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.218247 (E_RNA) where: Base-Base interactions energy: -443.715 where: short stacking energy: -174.438 Base-Backbone interact. energy: -0.534 local terms energy: -213.968814 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -588.176024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.176024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.176024 (E_RNA) where: Base-Base interactions energy: -372.783 where: short stacking energy: -159.667 Base-Backbone interact. energy: 0.322 local terms energy: -215.715461 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -46.024 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: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -555.476353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.476353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.476353 (E_RNA) where: Base-Base interactions energy: -366.547 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.749 local terms energy: -188.180238 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -45.497 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -436.141291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.141291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.141291 (E_RNA) where: Base-Base interactions energy: -278.562 where: short stacking energy: -112.420 Base-Backbone interact. energy: 0.280 local terms energy: -157.859256 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -25.958 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: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -369.178467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.178467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.178467 (E_RNA) where: Base-Base interactions energy: -213.009 where: short stacking energy: -95.732 Base-Backbone interact. energy: -1.011 local terms energy: -155.157817 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -313.461926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.461926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.461926 (E_RNA) where: Base-Base interactions energy: -172.508 where: short stacking energy: -71.835 Base-Backbone interact. energy: 3.478 local terms energy: -144.431583 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -10.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -275.450712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.450712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.450712 (E_RNA) where: Base-Base interactions energy: -134.891 where: short stacking energy: -79.871 Base-Backbone interact. energy: 2.638 local terms energy: -143.197491 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -8.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -765.792142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.792142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.792142 (E_RNA) where: Base-Base interactions energy: -534.727 where: short stacking energy: -209.147 Base-Backbone interact. energy: -1.911 local terms energy: -229.153715 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -742.484743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.484743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.484743 (E_RNA) where: Base-Base interactions energy: -520.258 where: short stacking energy: -219.578 Base-Backbone interact. energy: -1.753 local terms energy: -220.473601 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -715.635861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.635861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.635861 (E_RNA) where: Base-Base interactions energy: -505.469 where: short stacking energy: -176.812 Base-Backbone interact. energy: -2.213 local terms energy: -207.954041 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -687.632806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.632806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.632806 (E_RNA) where: Base-Base interactions energy: -462.294 where: short stacking energy: -190.674 Base-Backbone interact. energy: -0.376 local terms energy: -224.962852 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -54.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -544.692112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.692112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.692112 (E_RNA) where: Base-Base interactions energy: -369.229 where: short stacking energy: -157.467 Base-Backbone interact. energy: 2.841 local terms energy: -178.304212 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -518.188600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.188600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.188600 (E_RNA) where: Base-Base interactions energy: -345.304 where: short stacking energy: -131.662 Base-Backbone interact. energy: 0.249 local terms energy: -173.133942 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -449.689332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.689332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.689332 (E_RNA) where: Base-Base interactions energy: -287.415 where: short stacking energy: -121.421 Base-Backbone interact. energy: -0.103 local terms energy: -162.171543 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -19.030 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: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -367.513800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.513800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.513800 (E_RNA) where: Base-Base interactions energy: -205.107 where: short stacking energy: -97.381 Base-Backbone interact. energy: -0.185 local terms energy: -162.222385 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -341.952407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.952407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.952407 (E_RNA) where: Base-Base interactions energy: -188.829 where: short stacking energy: -104.357 Base-Backbone interact. energy: -0.500 local terms energy: -152.623465 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -9.887 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: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -272.661481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.661481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.661481 (E_RNA) where: Base-Base interactions energy: -142.839 where: short stacking energy: -85.010 Base-Backbone interact. energy: -0.906 local terms energy: -128.916998 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -4.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -768.387725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.387725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.387725 (E_RNA) where: Base-Base interactions energy: -544.203 where: short stacking energy: -208.595 Base-Backbone interact. energy: -6.047 local terms energy: -218.136900 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -744.068264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.068264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.068264 (E_RNA) where: Base-Base interactions energy: -519.861 where: short stacking energy: -202.535 Base-Backbone interact. energy: -0.760 local terms energy: -223.447645 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -59.931 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: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -726.561598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.561598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.561598 (E_RNA) where: Base-Base interactions energy: -501.306 where: short stacking energy: -195.443 Base-Backbone interact. energy: -1.555 local terms energy: -223.700649 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -655.699846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.699846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.699846 (E_RNA) where: Base-Base interactions energy: -462.135 where: short stacking energy: -172.398 Base-Backbone interact. energy: -1.136 local terms energy: -192.429065 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -579.445478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.445478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.445478 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -163.846 Base-Backbone interact. energy: -1.092 local terms energy: -180.163861 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -532.182538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.182538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.182538 (E_RNA) where: Base-Base interactions energy: -363.765 where: short stacking energy: -161.879 Base-Backbone interact. energy: 2.453 local terms energy: -170.871030 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -478.832293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.832293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.832293 (E_RNA) where: Base-Base interactions energy: -296.724 where: short stacking energy: -141.495 Base-Backbone interact. energy: 0.234 local terms energy: -182.342196 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -383.729173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.729173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.729173 (E_RNA) where: Base-Base interactions energy: -236.521 where: short stacking energy: -101.848 Base-Backbone interact. energy: 3.034 local terms energy: -150.242935 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -316.074868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.074868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.074868 (E_RNA) where: Base-Base interactions energy: -174.465 where: short stacking energy: -80.918 Base-Backbone interact. energy: -1.218 local terms energy: -140.392189 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -10.930 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: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -301.229974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.229974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.229974 (E_RNA) where: Base-Base interactions energy: -153.650 where: short stacking energy: -73.826 Base-Backbone interact. energy: 2.387 local terms energy: -149.966999 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -1.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -762.272473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.272473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.272473 (E_RNA) where: Base-Base interactions energy: -543.478 where: short stacking energy: -203.430 Base-Backbone interact. energy: -4.237 local terms energy: -214.557584 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -730.505097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.505097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.505097 (E_RNA) where: Base-Base interactions energy: -503.195 where: short stacking energy: -185.945 Base-Backbone interact. energy: -1.043 local terms energy: -226.267459 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -726.110854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.110854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.110854 (E_RNA) where: Base-Base interactions energy: -506.136 where: short stacking energy: -192.948 Base-Backbone interact. energy: -0.686 local terms energy: -219.289218 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -23.594 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: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -630.094741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.094741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.094741 (E_RNA) where: Base-Base interactions energy: -408.539 where: short stacking energy: -178.480 Base-Backbone interact. energy: -0.803 local terms energy: -220.752622 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -51.958 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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -586.615827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.615827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.615827 (E_RNA) where: Base-Base interactions energy: -399.188 where: short stacking energy: -174.515 Base-Backbone interact. energy: -0.507 local terms energy: -186.920860 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -479.422622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.422622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.422622 (E_RNA) where: Base-Base interactions energy: -311.494 where: short stacking energy: -133.807 Base-Backbone interact. energy: 1.378 local terms energy: -169.306280 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -25.771 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -463.640592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.640592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.640592 (E_RNA) where: Base-Base interactions energy: -302.446 where: short stacking energy: -130.752 Base-Backbone interact. energy: 1.547 local terms energy: -162.742126 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -319.803228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.803228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.803228 (E_RNA) where: Base-Base interactions energy: -179.990 where: short stacking energy: -82.221 Base-Backbone interact. energy: 0.751 local terms energy: -140.563752 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -28.019 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: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -349.033948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.033948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.033948 (E_RNA) where: Base-Base interactions energy: -200.287 where: short stacking energy: -100.102 Base-Backbone interact. energy: 1.503 local terms energy: -150.249982 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -11.785 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: 277 Temperature: 1.350000 Total energy: -309.768273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.768273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.768273 (E_RNA) where: Base-Base interactions energy: -180.771 where: short stacking energy: -92.455 Base-Backbone interact. energy: -0.852 local terms energy: -128.145465 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -10.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -762.828951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.828951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.828951 (E_RNA) where: Base-Base interactions energy: -539.152 where: short stacking energy: -201.708 Base-Backbone interact. energy: -3.648 local terms energy: -220.029243 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -54.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -754.076689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.076689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.076689 (E_RNA) where: Base-Base interactions energy: -545.282 where: short stacking energy: -207.494 Base-Backbone interact. energy: 2.883 local terms energy: -211.677762 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -52.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -725.741044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.741044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.741044 (E_RNA) where: Base-Base interactions energy: -519.404 where: short stacking energy: -195.239 Base-Backbone interact. energy: -0.461 local terms energy: -205.876401 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -52.574 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: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -639.063398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.063398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.063398 (E_RNA) where: Base-Base interactions energy: -434.363 where: short stacking energy: -187.701 Base-Backbone interact. energy: 0.402 local terms energy: -205.102409 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -576.716920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.716920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.716920 (E_RNA) where: Base-Base interactions energy: -383.686 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.965 local terms energy: -192.065573 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -40.635 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: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -530.678597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.678597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.678597 (E_RNA) where: Base-Base interactions energy: -346.953 where: short stacking energy: -162.781 Base-Backbone interact. energy: 0.869 local terms energy: -184.595065 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -39.497 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: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -444.355538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.355538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.355538 (E_RNA) where: Base-Base interactions energy: -283.893 where: short stacking energy: -121.640 Base-Backbone interact. energy: -0.756 local terms energy: -159.706758 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -19.382 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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -350.141231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.141231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.141231 (E_RNA) where: Base-Base interactions energy: -184.974 where: short stacking energy: -99.231 Base-Backbone interact. energy: 0.686 local terms energy: -165.853031 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -17.832 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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -343.870423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.870423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.870423 (E_RNA) where: Base-Base interactions energy: -201.664 where: short stacking energy: -91.416 Base-Backbone interact. energy: 2.038 local terms energy: -144.244166 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -325.380052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.380052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.380052 (E_RNA) where: Base-Base interactions energy: -200.278 where: short stacking energy: -78.951 Base-Backbone interact. energy: 1.086 local terms energy: -126.188276 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -769.881891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.881891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.881891 (E_RNA) where: Base-Base interactions energy: -548.054 where: short stacking energy: -201.513 Base-Backbone interact. energy: -1.143 local terms energy: -220.685706 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -736.234881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.234881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.234881 (E_RNA) where: Base-Base interactions energy: -516.090 where: short stacking energy: -206.339 Base-Backbone interact. energy: -0.129 local terms energy: -220.016300 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -58.058 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: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -746.675006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.675006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.675006 (E_RNA) where: Base-Base interactions energy: -519.364 where: short stacking energy: -199.948 Base-Backbone interact. energy: -2.159 local terms energy: -225.151745 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -53.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -608.357407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.357407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.357407 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -184.263 Base-Backbone interact. energy: -0.379 local terms energy: -215.997626 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -60.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -622.266006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.266006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.266006 (E_RNA) where: Base-Base interactions energy: -416.843 where: short stacking energy: -173.308 Base-Backbone interact. energy: 2.373 local terms energy: -207.795822 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -44.347 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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -533.955546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.955546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.955546 (E_RNA) where: Base-Base interactions energy: -333.958 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.825 local terms energy: -199.172140 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -39.973 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: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -445.439582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.439582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.439582 (E_RNA) where: Base-Base interactions energy: -274.857 where: short stacking energy: -117.356 Base-Backbone interact. energy: -0.662 local terms energy: -169.920372 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -410.954347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.954347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.954347 (E_RNA) where: Base-Base interactions energy: -258.187 where: short stacking energy: -108.637 Base-Backbone interact. energy: 4.724 local terms energy: -157.491104 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -15.217 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: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -315.738551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.738551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.738551 (E_RNA) where: Base-Base interactions energy: -169.102 where: short stacking energy: -83.040 Base-Backbone interact. energy: 0.896 local terms energy: -147.532231 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -8.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -350.802963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.802963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.802963 (E_RNA) where: Base-Base interactions energy: -213.928 where: short stacking energy: -92.212 Base-Backbone interact. energy: -1.056 local terms energy: -135.818645 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -771.083376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.083376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.083376 (E_RNA) where: Base-Base interactions energy: -547.504 where: short stacking energy: -204.866 Base-Backbone interact. energy: -0.646 local terms energy: -222.933273 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -57.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -740.017788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.017788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.017788 (E_RNA) where: Base-Base interactions energy: -506.262 where: short stacking energy: -197.255 Base-Backbone interact. energy: -0.994 local terms energy: -232.762005 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -61.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -739.396911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.396911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.396911 (E_RNA) where: Base-Base interactions energy: -517.408 where: short stacking energy: -204.755 Base-Backbone interact. energy: -0.875 local terms energy: -221.113743 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -57.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -651.885395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.885395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.885395 (E_RNA) where: Base-Base interactions energy: -440.201 where: short stacking energy: -185.238 Base-Backbone interact. energy: -0.348 local terms energy: -211.336717 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -618.922907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.922907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.922907 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -178.421 Base-Backbone interact. energy: -0.357 local terms energy: -184.883379 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -521.494744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.494744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.494744 (E_RNA) where: Base-Base interactions energy: -331.854 where: short stacking energy: -135.337 Base-Backbone interact. energy: 2.818 local terms energy: -192.459227 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -400.294831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.294831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.294831 (E_RNA) where: Base-Base interactions energy: -243.183 where: short stacking energy: -120.502 Base-Backbone interact. energy: -1.305 local terms energy: -155.806921 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -18.903 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: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -412.280896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.280896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.280896 (E_RNA) where: Base-Base interactions energy: -249.479 where: short stacking energy: -108.502 Base-Backbone interact. energy: -2.331 local terms energy: -160.471065 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -379.478716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.478716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.478716 (E_RNA) where: Base-Base interactions energy: -231.056 where: short stacking energy: -115.325 Base-Backbone interact. energy: -0.672 local terms energy: -147.750692 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -271.042858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.042858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.042858 (E_RNA) where: Base-Base interactions energy: -140.459 where: short stacking energy: -78.363 Base-Backbone interact. energy: 0.470 local terms energy: -131.054103 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: 0.770 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: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -777.267643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.267643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.267643 (E_RNA) where: Base-Base interactions energy: -547.064 where: short stacking energy: -198.203 Base-Backbone interact. energy: -2.421 local terms energy: -227.783040 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -51.320 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: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -745.824001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.824001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.824001 (E_RNA) where: Base-Base interactions energy: -515.523 where: short stacking energy: -204.755 Base-Backbone interact. energy: -0.292 local terms energy: -230.008022 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -60.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -724.886961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.886961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.886961 (E_RNA) where: Base-Base interactions energy: -509.035 where: short stacking energy: -196.800 Base-Backbone interact. energy: -1.226 local terms energy: -214.625944 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -56.868 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: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -657.651365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.651365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.651365 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -188.049 Base-Backbone interact. energy: 0.445 local terms energy: -219.254904 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -59.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -612.331666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.331666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.331666 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.569 local terms energy: -187.689617 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -535.362994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.362994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.362994 (E_RNA) where: Base-Base interactions energy: -335.573 where: short stacking energy: -152.422 Base-Backbone interact. energy: -1.394 local terms energy: -198.396237 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -432.874000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.874000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.874000 (E_RNA) where: Base-Base interactions energy: -272.665 where: short stacking energy: -113.482 Base-Backbone interact. energy: -1.485 local terms energy: -158.723715 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -15.372 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: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -410.296043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.296043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.296043 (E_RNA) where: Base-Base interactions energy: -242.464 where: short stacking energy: -98.429 Base-Backbone interact. energy: -1.435 local terms energy: -166.396580 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -14.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -357.757129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.757129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.757129 (E_RNA) where: Base-Base interactions energy: -201.608 where: short stacking energy: -93.003 Base-Backbone interact. energy: -1.073 local terms energy: -155.076464 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -268.184217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.184217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.184217 (E_RNA) where: Base-Base interactions energy: -132.391 where: short stacking energy: -71.225 Base-Backbone interact. energy: 1.163 local terms energy: -136.956323 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -17.961 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: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -770.789135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.789135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.789135 (E_RNA) where: Base-Base interactions energy: -545.125 where: short stacking energy: -201.413 Base-Backbone interact. energy: 0.432 local terms energy: -226.095643 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -56.976 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -746.883160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.883160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.883160 (E_RNA) where: Base-Base interactions energy: -507.584 where: short stacking energy: -192.770 Base-Backbone interact. energy: -1.258 local terms energy: -238.041851 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -59.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -719.523222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.523222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.523222 (E_RNA) where: Base-Base interactions energy: -513.941 where: short stacking energy: -185.533 Base-Backbone interact. energy: 0.611 local terms energy: -206.193219 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -650.724477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.724477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.724477 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -182.182 Base-Backbone interact. energy: -0.685 local terms energy: -210.728695 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -635.859519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.859519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.859519 (E_RNA) where: Base-Base interactions energy: -439.564 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.111 local terms energy: -196.184336 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -547.736169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.736169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.736169 (E_RNA) where: Base-Base interactions energy: -362.300 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.535 local terms energy: -184.901135 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -22.027 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: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -420.379101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.379101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.379101 (E_RNA) where: Base-Base interactions energy: -254.717 where: short stacking energy: -114.137 Base-Backbone interact. energy: -0.930 local terms energy: -164.731990 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -436.035286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.035286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.035286 (E_RNA) where: Base-Base interactions energy: -267.778 where: short stacking energy: -113.737 Base-Backbone interact. energy: -1.525 local terms energy: -166.732834 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -381.823949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.823949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.823949 (E_RNA) where: Base-Base interactions energy: -227.404 where: short stacking energy: -99.426 Base-Backbone interact. energy: 0.261 local terms energy: -154.680778 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -264.801704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.801704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.801704 (E_RNA) where: Base-Base interactions energy: -133.528 where: short stacking energy: -68.403 Base-Backbone interact. energy: -1.635 local terms energy: -129.638472 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -780.336049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.336049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.336049 (E_RNA) where: Base-Base interactions energy: -555.069 where: short stacking energy: -195.814 Base-Backbone interact. energy: -1.964 local terms energy: -223.302544 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -55.967 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: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -767.629338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.629338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.629338 (E_RNA) where: Base-Base interactions energy: -555.124 where: short stacking energy: -194.838 Base-Backbone interact. energy: 6.004 local terms energy: -218.509603 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -52.836 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -717.117892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.117892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.117892 (E_RNA) where: Base-Base interactions energy: -495.083 where: short stacking energy: -203.192 Base-Backbone interact. energy: -1.703 local terms energy: -220.331717 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -56.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -677.691384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.691384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.691384 (E_RNA) where: Base-Base interactions energy: -445.259 where: short stacking energy: -172.884 Base-Backbone interact. energy: 0.702 local terms energy: -233.134474 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -648.266054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.266054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.266054 (E_RNA) where: Base-Base interactions energy: -444.073 where: short stacking energy: -184.333 Base-Backbone interact. energy: -0.722 local terms energy: -203.471704 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -18.149 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: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -507.696304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.696304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.696304 (E_RNA) where: Base-Base interactions energy: -303.640 where: short stacking energy: -139.127 Base-Backbone interact. energy: -0.614 local terms energy: -203.442475 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -40.559 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: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -469.377275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.377275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.377275 (E_RNA) where: Base-Base interactions energy: -302.824 where: short stacking energy: -135.690 Base-Backbone interact. energy: -0.532 local terms energy: -166.021207 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -413.229882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.229882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.229882 (E_RNA) where: Base-Base interactions energy: -256.815 where: short stacking energy: -108.730 Base-Backbone interact. energy: 0.607 local terms energy: -157.021615 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -13.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -377.052763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.052763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.052763 (E_RNA) where: Base-Base interactions energy: -213.900 where: short stacking energy: -107.460 Base-Backbone interact. energy: -0.554 local terms energy: -162.599273 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -267.722869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.722869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.722869 (E_RNA) where: Base-Base interactions energy: -134.865 where: short stacking energy: -55.918 Base-Backbone interact. energy: 1.503 local terms energy: -134.360954 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: 2.987 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: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -774.565635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.565635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.565635 (E_RNA) where: Base-Base interactions energy: -554.473 where: short stacking energy: -204.232 Base-Backbone interact. energy: -2.771 local terms energy: -217.322285 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -768.903517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.903517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.903517 (E_RNA) where: Base-Base interactions energy: -537.845 where: short stacking energy: -196.453 Base-Backbone interact. energy: 4.074 local terms energy: -235.132524 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -55.588 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: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -705.630521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.630521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.630521 (E_RNA) where: Base-Base interactions energy: -471.974 where: short stacking energy: -199.777 Base-Backbone interact. energy: -0.295 local terms energy: -233.361547 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -59.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -711.113773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.113773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.113773 (E_RNA) where: Base-Base interactions energy: -497.419 where: short stacking energy: -199.338 Base-Backbone interact. energy: -1.206 local terms energy: -212.488294 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -53.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -626.508054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.508054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.508054 (E_RNA) where: Base-Base interactions energy: -418.947 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.297 local terms energy: -207.264631 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -510.231174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.231174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.231174 (E_RNA) where: Base-Base interactions energy: -317.733 where: short stacking energy: -141.386 Base-Backbone interact. energy: 0.396 local terms energy: -192.893561 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -415.829479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.829479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.829479 (E_RNA) where: Base-Base interactions energy: -265.715 where: short stacking energy: -108.893 Base-Backbone interact. energy: -1.162 local terms energy: -148.952155 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -401.520151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.520151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.520151 (E_RNA) where: Base-Base interactions energy: -248.701 where: short stacking energy: -106.033 Base-Backbone interact. energy: -1.706 local terms energy: -151.113840 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -403.264096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.264096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.264096 (E_RNA) where: Base-Base interactions energy: -254.888 where: short stacking energy: -108.659 Base-Backbone interact. energy: -0.585 local terms energy: -147.791032 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -18.629 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: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -275.483362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.483362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.483362 (E_RNA) where: Base-Base interactions energy: -137.448 where: short stacking energy: -63.418 Base-Backbone interact. energy: 1.490 local terms energy: -139.525618 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: 2.462 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: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -780.851494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.851494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.851494 (E_RNA) where: Base-Base interactions energy: -553.457 where: short stacking energy: -192.820 Base-Backbone interact. energy: -1.258 local terms energy: -226.137242 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -53.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -770.821729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.821729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.821729 (E_RNA) where: Base-Base interactions energy: -537.691 where: short stacking energy: -209.782 Base-Backbone interact. energy: -1.284 local terms energy: -231.846021 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -59.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -688.740818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.740818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.740818 (E_RNA) where: Base-Base interactions energy: -463.351 where: short stacking energy: -193.931 Base-Backbone interact. energy: -0.639 local terms energy: -224.750740 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -57.612 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -690.631090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.631090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.631090 (E_RNA) where: Base-Base interactions energy: -465.714 where: short stacking energy: -192.623 Base-Backbone interact. energy: -0.673 local terms energy: -224.243654 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -611.278650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.278650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.278650 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -176.414 Base-Backbone interact. energy: -0.837 local terms energy: -198.200440 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -492.238600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.238600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.238600 (E_RNA) where: Base-Base interactions energy: -309.361 where: short stacking energy: -130.296 Base-Backbone interact. energy: -0.621 local terms energy: -182.255920 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -28.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -423.286783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.286783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.286783 (E_RNA) where: Base-Base interactions energy: -244.676 where: short stacking energy: -114.397 Base-Backbone interact. energy: -1.518 local terms energy: -177.092889 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -18.219 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: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -425.370572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.370572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.370572 (E_RNA) where: Base-Base interactions energy: -267.676 where: short stacking energy: -122.075 Base-Backbone interact. energy: -0.474 local terms energy: -157.220604 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -365.281696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.281696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.281696 (E_RNA) where: Base-Base interactions energy: -203.290 where: short stacking energy: -101.448 Base-Backbone interact. energy: -1.134 local terms energy: -160.857701 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -302.669846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.669846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.669846 (E_RNA) where: Base-Base interactions energy: -153.730 where: short stacking energy: -78.162 Base-Backbone interact. energy: 1.992 local terms energy: -150.931945 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -791.886841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.886841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.886841 (E_RNA) where: Base-Base interactions energy: -562.744 where: short stacking energy: -189.451 Base-Backbone interact. energy: -2.578 local terms energy: -226.565564 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -54.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -776.687674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.687674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.687674 (E_RNA) where: Base-Base interactions energy: -556.222 where: short stacking energy: -209.603 Base-Backbone interact. energy: 1.790 local terms energy: -222.255675 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -56.466 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -716.677850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.677850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.677850 (E_RNA) where: Base-Base interactions energy: -479.539 where: short stacking energy: -183.895 Base-Backbone interact. energy: -0.324 local terms energy: -236.815024 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -29.948 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: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -689.738611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.738611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.738611 (E_RNA) where: Base-Base interactions energy: -476.530 where: short stacking energy: -200.835 Base-Backbone interact. energy: -1.340 local terms energy: -211.868817 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -64.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -601.180702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.180702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.180702 (E_RNA) where: Base-Base interactions energy: -402.108 where: short stacking energy: -172.504 Base-Backbone interact. energy: -0.833 local terms energy: -198.240409 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -29.137 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: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -562.930313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.930313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930313 (E_RNA) where: Base-Base interactions energy: -363.990 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.534 local terms energy: -198.406059 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -430.160152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.160152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.160152 (E_RNA) where: Base-Base interactions energy: -268.587 where: short stacking energy: -122.966 Base-Backbone interact. energy: -3.253 local terms energy: -158.320146 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -15.966 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: 286 Temperature: 1.250000 Total energy: -428.566304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.566304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.566304 (E_RNA) where: Base-Base interactions energy: -270.510 where: short stacking energy: -124.506 Base-Backbone interact. energy: -0.522 local terms energy: -157.534058 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -297.434370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.434370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.434370 (E_RNA) where: Base-Base interactions energy: -142.231 where: short stacking energy: -83.702 Base-Backbone interact. energy: -1.727 local terms energy: -153.476090 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -320.969027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.969027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.969027 (E_RNA) where: Base-Base interactions energy: -185.843 where: short stacking energy: -86.869 Base-Backbone interact. energy: -0.139 local terms energy: -134.986498 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -5.995 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: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -804.096180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.096180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.096180 (E_RNA) where: Base-Base interactions energy: -569.508 where: short stacking energy: -207.121 Base-Backbone interact. energy: -2.587 local terms energy: -232.001803 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -59.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -766.603867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.603867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.603867 (E_RNA) where: Base-Base interactions energy: -539.092 where: short stacking energy: -195.331 Base-Backbone interact. energy: -0.355 local terms energy: -227.156120 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -700.465005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.465005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.465005 (E_RNA) where: Base-Base interactions energy: -480.389 where: short stacking energy: -189.854 Base-Backbone interact. energy: 2.782 local terms energy: -222.857770 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -62.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -691.162736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.162736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.162736 (E_RNA) where: Base-Base interactions energy: -475.135 where: short stacking energy: -200.305 Base-Backbone interact. energy: -1.180 local terms energy: -214.847520 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -57.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -599.202602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.202602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.202602 (E_RNA) where: Base-Base interactions energy: -413.966 where: short stacking energy: -165.627 Base-Backbone interact. energy: 0.019 local terms energy: -185.255726 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -573.502509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.502509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.502509 (E_RNA) where: Base-Base interactions energy: -373.328 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.679 local terms energy: -199.495365 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -438.601566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.601566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.601566 (E_RNA) where: Base-Base interactions energy: -278.900 where: short stacking energy: -121.216 Base-Backbone interact. energy: 0.350 local terms energy: -160.051523 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -15.517 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: 287 Temperature: 1.250000 Total energy: -431.535490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.535490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.535490 (E_RNA) where: Base-Base interactions energy: -261.101 where: short stacking energy: -126.465 Base-Backbone interact. energy: -0.317 local terms energy: -170.118062 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -306.013300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.013300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.013300 (E_RNA) where: Base-Base interactions energy: -145.657 where: short stacking energy: -75.316 Base-Backbone interact. energy: 0.442 local terms energy: -160.798159 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -332.533543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.533543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.533543 (E_RNA) where: Base-Base interactions energy: -202.779 where: short stacking energy: -96.960 Base-Backbone interact. energy: 2.916 local terms energy: -132.670000 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -9.677 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: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -778.141446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.141446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.141446 (E_RNA) where: Base-Base interactions energy: -552.397 where: short stacking energy: -190.268 Base-Backbone interact. energy: -0.753 local terms energy: -224.991692 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -769.865974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.865974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.865974 (E_RNA) where: Base-Base interactions energy: -548.147 where: short stacking energy: -208.388 Base-Backbone interact. energy: 0.464 local terms energy: -222.182989 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -56.842 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: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -695.448646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.448646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.448646 (E_RNA) where: Base-Base interactions energy: -479.547 where: short stacking energy: -200.045 Base-Backbone interact. energy: -0.501 local terms energy: -215.400701 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -63.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -671.563501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.563501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.563501 (E_RNA) where: Base-Base interactions energy: -460.166 where: short stacking energy: -183.171 Base-Backbone interact. energy: -1.253 local terms energy: -210.145373 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -623.169208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.169208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.169208 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -165.338 Base-Backbone interact. energy: -1.835 local terms energy: -207.108244 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -556.434904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.434904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.434904 (E_RNA) where: Base-Base interactions energy: -359.018 where: short stacking energy: -148.417 Base-Backbone interact. energy: 5.261 local terms energy: -202.677678 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -47.061 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: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -447.739081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.739081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.739081 (E_RNA) where: Base-Base interactions energy: -294.078 where: short stacking energy: -116.950 Base-Backbone interact. energy: 1.005 local terms energy: -154.665364 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -451.708037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.708037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.708037 (E_RNA) where: Base-Base interactions energy: -275.486 where: short stacking energy: -121.611 Base-Backbone interact. energy: -1.390 local terms energy: -174.831965 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -367.259672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.259672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.259672 (E_RNA) where: Base-Base interactions energy: -213.260 where: short stacking energy: -105.696 Base-Backbone interact. energy: -1.181 local terms energy: -152.818666 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -265.477603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.477603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.477603 (E_RNA) where: Base-Base interactions energy: -135.909 where: short stacking energy: -80.709 Base-Backbone interact. energy: -1.594 local terms energy: -127.974531 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -788.310699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.310699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.310699 (E_RNA) where: Base-Base interactions energy: -562.750 where: short stacking energy: -192.562 Base-Backbone interact. energy: -0.470 local terms energy: -225.090640 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -37.801 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: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -756.289951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.289951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.289951 (E_RNA) where: Base-Base interactions energy: -536.487 where: short stacking energy: -189.388 Base-Backbone interact. energy: -1.204 local terms energy: -218.598528 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -53.203 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: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -695.437186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.437186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.437186 (E_RNA) where: Base-Base interactions energy: -464.104 where: short stacking energy: -201.894 Base-Backbone interact. energy: -0.228 local terms energy: -231.105296 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -62.843 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: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -607.186652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.186652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186652 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.461 local terms energy: -200.829924 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -666.604480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.604480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.604480 (E_RNA) where: Base-Base interactions energy: -463.103 where: short stacking energy: -182.270 Base-Backbone interact. energy: 1.470 local terms energy: -204.971651 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -558.571603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.571603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.571603 (E_RNA) where: Base-Base interactions energy: -356.826 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.234 local terms energy: -201.511523 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -31.279 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: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -463.896637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.896637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.896637 (E_RNA) where: Base-Base interactions energy: -295.838 where: short stacking energy: -132.493 Base-Backbone interact. energy: -1.822 local terms energy: -166.236802 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -28.321 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: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -457.771973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.771973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.771973 (E_RNA) where: Base-Base interactions energy: -285.357 where: short stacking energy: -116.215 Base-Backbone interact. energy: -0.849 local terms energy: -171.565501 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -22.670 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: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -345.914237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.914237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.914237 (E_RNA) where: Base-Base interactions energy: -194.864 where: short stacking energy: -91.617 Base-Backbone interact. energy: -0.728 local terms energy: -150.322898 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -17.323 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: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -276.093593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.093593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.093593 (E_RNA) where: Base-Base interactions energy: -131.222 where: short stacking energy: -81.118 Base-Backbone interact. energy: 0.946 local terms energy: -145.817227 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -1.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -786.268780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.268780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.268780 (E_RNA) where: Base-Base interactions energy: -569.631 where: short stacking energy: -209.603 Base-Backbone interact. energy: -1.988 local terms energy: -214.649866 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -48.169 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: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -774.378105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.378105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.378105 (E_RNA) where: Base-Base interactions energy: -540.317 where: short stacking energy: -189.533 Base-Backbone interact. energy: 2.303 local terms energy: -236.364888 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -32.004 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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -691.549149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.549149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.549149 (E_RNA) where: Base-Base interactions energy: -459.313 where: short stacking energy: -188.046 Base-Backbone interact. energy: -0.626 local terms energy: -231.609738 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -55.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -592.562891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.562891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.562891 (E_RNA) where: Base-Base interactions energy: -391.833 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.775 local terms energy: -199.955467 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -45.723 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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -655.439659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.439659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.439659 (E_RNA) where: Base-Base interactions energy: -441.100 where: short stacking energy: -177.417 Base-Backbone interact. energy: -1.620 local terms energy: -212.719570 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -54.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -541.472923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.472923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.472923 (E_RNA) where: Base-Base interactions energy: -359.298 where: short stacking energy: -141.671 Base-Backbone interact. energy: 0.289 local terms energy: -182.463434 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -31.238 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: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -452.002446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.002446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.002446 (E_RNA) where: Base-Base interactions energy: -294.786 where: short stacking energy: -127.576 Base-Backbone interact. energy: -0.936 local terms energy: -156.279925 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -443.112378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.112378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.112378 (E_RNA) where: Base-Base interactions energy: -281.661 where: short stacking energy: -123.239 Base-Backbone interact. energy: -2.004 local terms energy: -159.447783 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -334.272594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.272594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.272594 (E_RNA) where: Base-Base interactions energy: -187.298 where: short stacking energy: -89.731 Base-Backbone interact. energy: 0.510 local terms energy: -147.485200 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -271.206931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.206931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.206931 (E_RNA) where: Base-Base interactions energy: -132.303 where: short stacking energy: -69.779 Base-Backbone interact. energy: 2.893 local terms energy: -141.796845 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -12.398 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: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -791.275060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.275060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.275060 (E_RNA) where: Base-Base interactions energy: -564.378 where: short stacking energy: -200.753 Base-Backbone interact. energy: -0.497 local terms energy: -226.399725 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -54.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -776.689667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.689667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.689667 (E_RNA) where: Base-Base interactions energy: -553.864 where: short stacking energy: -203.386 Base-Backbone interact. energy: 0.914 local terms energy: -223.739465 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -678.625308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.625308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.625308 (E_RNA) where: Base-Base interactions energy: -455.019 where: short stacking energy: -191.606 Base-Backbone interact. energy: -0.990 local terms energy: -222.616710 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -56.489 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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -657.710908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.710908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.710908 (E_RNA) where: Base-Base interactions energy: -451.518 where: short stacking energy: -204.705 Base-Backbone interact. energy: -1.638 local terms energy: -204.555047 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -60.364 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: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -615.342275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.342275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.342275 (E_RNA) where: Base-Base interactions energy: -416.717 where: short stacking energy: -164.151 Base-Backbone interact. energy: -1.231 local terms energy: -197.393711 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -486.942553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.942553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.942553 (E_RNA) where: Base-Base interactions energy: -322.360 where: short stacking energy: -149.332 Base-Backbone interact. energy: 1.392 local terms energy: -165.974890 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -31.429 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: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -519.166357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.166357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.166357 (E_RNA) where: Base-Base interactions energy: -351.863 where: short stacking energy: -129.245 Base-Backbone interact. energy: -0.617 local terms energy: -166.686894 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -444.443861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.443861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.443861 (E_RNA) where: Base-Base interactions energy: -286.752 where: short stacking energy: -118.884 Base-Backbone interact. energy: -0.819 local terms energy: -156.872725 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -356.416351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.416351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.416351 (E_RNA) where: Base-Base interactions energy: -215.744 where: short stacking energy: -94.076 Base-Backbone interact. energy: 0.996 local terms energy: -141.668254 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -277.239083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.239083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.239083 (E_RNA) where: Base-Base interactions energy: -158.087 where: short stacking energy: -77.799 Base-Backbone interact. energy: -1.336 local terms energy: -117.816118 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -25.874 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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -807.801606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.801606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.801606 (E_RNA) where: Base-Base interactions energy: -579.398 where: short stacking energy: -213.494 Base-Backbone interact. energy: -1.617 local terms energy: -226.786665 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -55.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -764.329525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.329525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.329525 (E_RNA) where: Base-Base interactions energy: -536.396 where: short stacking energy: -199.387 Base-Backbone interact. energy: -1.375 local terms energy: -226.558816 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -55.397 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: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -694.686119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.686119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.686119 (E_RNA) where: Base-Base interactions energy: -490.136 where: short stacking energy: -202.316 Base-Backbone interact. energy: -1.691 local terms energy: -202.859680 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -62.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -698.628870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.628870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.628870 (E_RNA) where: Base-Base interactions energy: -465.721 where: short stacking energy: -200.203 Base-Backbone interact. energy: -1.316 local terms energy: -231.592264 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -61.138 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: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -609.889611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.889611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.889611 (E_RNA) where: Base-Base interactions energy: -411.452 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.316 local terms energy: -198.121244 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -474.281584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.281584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.281584 (E_RNA) where: Base-Base interactions energy: -305.828 where: short stacking energy: -145.176 Base-Backbone interact. energy: -0.151 local terms energy: -168.302516 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -518.160493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.160493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.160493 (E_RNA) where: Base-Base interactions energy: -342.494 where: short stacking energy: -121.657 Base-Backbone interact. energy: 0.579 local terms energy: -176.244706 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -504.498148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.498148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.498148 (E_RNA) where: Base-Base interactions energy: -328.378 where: short stacking energy: -140.119 Base-Backbone interact. energy: 1.567 local terms energy: -177.687122 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -30.733 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: 292 Temperature: 1.300000 Total energy: -408.228984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.228984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.228984 (E_RNA) where: Base-Base interactions energy: -241.273 where: short stacking energy: -102.637 Base-Backbone interact. energy: 2.683 local terms energy: -169.639007 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -297.263818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.263818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.263818 (E_RNA) where: Base-Base interactions energy: -157.171 where: short stacking energy: -79.951 Base-Backbone interact. energy: 0.958 local terms energy: -141.050587 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -805.106762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.106762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.106762 (E_RNA) where: Base-Base interactions energy: -582.026 where: short stacking energy: -212.131 Base-Backbone interact. energy: 0.074 local terms energy: -223.154319 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -61.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -780.344431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.344431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.344431 (E_RNA) where: Base-Base interactions energy: -545.663 where: short stacking energy: -204.950 Base-Backbone interact. energy: -2.827 local terms energy: -231.853784 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -57.426 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: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -703.029860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.029860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.029860 (E_RNA) where: Base-Base interactions energy: -475.738 where: short stacking energy: -179.576 Base-Backbone interact. energy: -0.477 local terms energy: -226.815187 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -650.358763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.358763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.358763 (E_RNA) where: Base-Base interactions energy: -446.454 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.919 local terms energy: -202.986287 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -674.350504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.350504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.350504 (E_RNA) where: Base-Base interactions energy: -457.359 where: short stacking energy: -201.362 Base-Backbone interact. energy: -1.134 local terms energy: -215.856872 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -60.940 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: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -499.299084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.299084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.299084 (E_RNA) where: Base-Base interactions energy: -328.841 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.993 local terms energy: -169.465045 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -428.998474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.998474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.998474 (E_RNA) where: Base-Base interactions energy: -252.447 where: short stacking energy: -97.014 Base-Backbone interact. energy: -0.174 local terms energy: -176.377528 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -20.789 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: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -542.210712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.210712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.210712 (E_RNA) where: Base-Base interactions energy: -354.522 where: short stacking energy: -139.070 Base-Backbone interact. energy: -0.587 local terms energy: -187.101979 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -32.301 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: -387.767329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.767329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.767329 (E_RNA) where: Base-Base interactions energy: -256.598 where: short stacking energy: -94.650 Base-Backbone interact. energy: -0.642 local terms energy: -130.527607 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -12.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -286.987421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.987421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.987421 (E_RNA) where: Base-Base interactions energy: -162.809 where: short stacking energy: -82.121 Base-Backbone interact. energy: 5.950 local terms energy: -130.127939 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -801.047945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.047945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.047945 (E_RNA) where: Base-Base interactions energy: -571.150 where: short stacking energy: -213.519 Base-Backbone interact. energy: 0.943 local terms energy: -230.841246 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -59.001 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: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -770.208889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.208889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.208889 (E_RNA) where: Base-Base interactions energy: -532.306 where: short stacking energy: -200.288 Base-Backbone interact. energy: -0.199 local terms energy: -237.703568 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -696.934092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.934092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.934092 (E_RNA) where: Base-Base interactions energy: -476.383 where: short stacking energy: -182.768 Base-Backbone interact. energy: -1.111 local terms energy: -219.440450 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -638.805517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.805517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.805517 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -189.083 Base-Backbone interact. energy: -1.437 local terms energy: -201.845851 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -52.794 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -656.517577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.517577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.517577 (E_RNA) where: Base-Base interactions energy: -445.164 where: short stacking energy: -178.061 Base-Backbone interact. energy: -0.420 local terms energy: -210.932915 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -60.163 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -551.471742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.471742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.471742 (E_RNA) where: Base-Base interactions energy: -336.280 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.931 local terms energy: -214.261211 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -38.884 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: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -462.464926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.464926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.464926 (E_RNA) where: Base-Base interactions energy: -281.807 where: short stacking energy: -131.364 Base-Backbone interact. energy: 3.437 local terms energy: -184.095163 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -388.936983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.936983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.936983 (E_RNA) where: Base-Base interactions energy: -229.711 where: short stacking energy: -109.955 Base-Backbone interact. energy: 1.275 local terms energy: -160.500573 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -9.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -404.832172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.832172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.832172 (E_RNA) where: Base-Base interactions energy: -243.134 where: short stacking energy: -113.954 Base-Backbone interact. energy: -0.978 local terms energy: -160.720895 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -264.379647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.379647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.379647 (E_RNA) where: Base-Base interactions energy: -131.904 where: short stacking energy: -74.551 Base-Backbone interact. energy: -1.813 local terms energy: -130.662253 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -1.815 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: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -792.916380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.916380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.916380 (E_RNA) where: Base-Base interactions energy: -564.520 where: short stacking energy: -202.448 Base-Backbone interact. energy: -2.003 local terms energy: -226.393439 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -55.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -796.097926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.097926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.097926 (E_RNA) where: Base-Base interactions energy: -565.532 where: short stacking energy: -208.810 Base-Backbone interact. energy: -1.197 local terms energy: -229.369661 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -685.501484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.501484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.501484 (E_RNA) where: Base-Base interactions energy: -469.701 where: short stacking energy: -184.823 Base-Backbone interact. energy: 0.198 local terms energy: -215.997792 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -682.601586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.601586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.601586 (E_RNA) where: Base-Base interactions energy: -465.626 where: short stacking energy: -199.586 Base-Backbone interact. energy: -0.434 local terms energy: -216.541783 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -27.468 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: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -632.918831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.918831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.918831 (E_RNA) where: Base-Base interactions energy: -442.611 where: short stacking energy: -181.234 Base-Backbone interact. energy: -0.300 local terms energy: -190.007837 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -56.246 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -521.423274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.423274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.423274 (E_RNA) where: Base-Base interactions energy: -341.652 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.666 local terms energy: -179.105359 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -507.353900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.353900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.353900 (E_RNA) where: Base-Base interactions energy: -338.159 where: short stacking energy: -129.243 Base-Backbone interact. energy: -1.097 local terms energy: -168.097581 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -25.207 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: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -427.210831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.210831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.210831 (E_RNA) where: Base-Base interactions energy: -259.710 where: short stacking energy: -109.483 Base-Backbone interact. energy: 1.694 local terms energy: -169.194274 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -396.282074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.282074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.282074 (E_RNA) where: Base-Base interactions energy: -231.644 where: short stacking energy: -102.238 Base-Backbone interact. energy: -2.286 local terms energy: -162.351432 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -265.597170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.597170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.597170 (E_RNA) where: Base-Base interactions energy: -126.411 where: short stacking energy: -77.317 Base-Backbone interact. energy: -1.685 local terms energy: -137.501378 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -800.292415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.292415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.292415 (E_RNA) where: Base-Base interactions energy: -571.158 where: short stacking energy: -212.679 Base-Backbone interact. energy: -1.700 local terms energy: -227.434200 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -56.721 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: 296 Temperature: 0.950000 Total energy: -755.818614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.818614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.818614 (E_RNA) where: Base-Base interactions energy: -545.218 where: short stacking energy: -184.761 Base-Backbone interact. energy: -2.289 local terms energy: -208.311454 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -29.558 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: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -704.290566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.290566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.290566 (E_RNA) where: Base-Base interactions energy: -494.615 where: short stacking energy: -204.708 Base-Backbone interact. energy: -2.533 local terms energy: -207.142899 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -64.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -674.978544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.978544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.978544 (E_RNA) where: Base-Base interactions energy: -457.337 where: short stacking energy: -194.743 Base-Backbone interact. energy: 3.364 local terms energy: -221.005797 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -62.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -662.291042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.291042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.291042 (E_RNA) where: Base-Base interactions energy: -453.518 where: short stacking energy: -179.933 Base-Backbone interact. energy: -0.324 local terms energy: -208.449418 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -53.672 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: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -535.151750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.151750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.151750 (E_RNA) where: Base-Base interactions energy: -348.175 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.862 local terms energy: -186.114923 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -521.754567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.754567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.754567 (E_RNA) where: Base-Base interactions energy: -342.284 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.411 local terms energy: -179.060244 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -454.508505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.508505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.508505 (E_RNA) where: Base-Base interactions energy: -280.290 where: short stacking energy: -126.351 Base-Backbone interact. energy: 0.557 local terms energy: -174.774720 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -452.428765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.428765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.428765 (E_RNA) where: Base-Base interactions energy: -298.393 where: short stacking energy: -104.712 Base-Backbone interact. energy: 1.106 local terms energy: -155.142212 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -10.727 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: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -251.241438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.241438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.241438 (E_RNA) where: Base-Base interactions energy: -132.381 where: short stacking energy: -75.154 Base-Backbone interact. energy: 6.981 local terms energy: -125.841470 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: 0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -790.097969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.097969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.097969 (E_RNA) where: Base-Base interactions energy: -564.829 where: short stacking energy: -207.054 Base-Backbone interact. energy: -1.986 local terms energy: -223.282168 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -732.278178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.278178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.278178 (E_RNA) where: Base-Base interactions energy: -501.519 where: short stacking energy: -211.734 Base-Backbone interact. energy: -1.021 local terms energy: -229.737466 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -26.943 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: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -739.474278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.474278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.474278 (E_RNA) where: Base-Base interactions energy: -535.793 where: short stacking energy: -205.862 Base-Backbone interact. energy: 0.898 local terms energy: -204.579425 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -52.442 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: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -681.408343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.408343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.408343 (E_RNA) where: Base-Base interactions energy: -457.541 where: short stacking energy: -180.183 Base-Backbone interact. energy: -1.358 local terms energy: -222.509896 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -34.444 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: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -646.716260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.716260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.716260 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -179.979 Base-Backbone interact. energy: -0.969 local terms energy: -207.613711 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -54.569 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -557.019892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.019892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.019892 (E_RNA) where: Base-Base interactions energy: -346.874 where: short stacking energy: -155.679 Base-Backbone interact. energy: 0.722 local terms energy: -210.868472 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -526.515574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.515574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.515574 (E_RNA) where: Base-Base interactions energy: -363.288 where: short stacking energy: -128.925 Base-Backbone interact. energy: 2.195 local terms energy: -165.422814 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -459.798448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.798448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.798448 (E_RNA) where: Base-Base interactions energy: -296.617 where: short stacking energy: -124.908 Base-Backbone interact. energy: 0.397 local terms energy: -163.578307 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -396.186825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.186825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.186825 (E_RNA) where: Base-Base interactions energy: -229.543 where: short stacking energy: -99.537 Base-Backbone interact. energy: -1.213 local terms energy: -165.430809 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -283.171286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.171286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.171286 (E_RNA) where: Base-Base interactions energy: -143.732 where: short stacking energy: -72.627 Base-Backbone interact. energy: 1.725 local terms energy: -141.164095 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -17.993 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: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -793.686710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.686710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.686710 (E_RNA) where: Base-Base interactions energy: -566.828 where: short stacking energy: -210.153 Base-Backbone interact. energy: -2.303 local terms energy: -224.555386 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -736.066861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.066861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.066861 (E_RNA) where: Base-Base interactions energy: -504.160 where: short stacking energy: -196.171 Base-Backbone interact. energy: 0.308 local terms energy: -232.214711 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -58.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -732.654024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.654024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.654024 (E_RNA) where: Base-Base interactions energy: -522.315 where: short stacking energy: -191.832 Base-Backbone interact. energy: -1.966 local terms energy: -208.373571 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -53.553 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -683.686164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.686164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.686164 (E_RNA) where: Base-Base interactions energy: -457.962 where: short stacking energy: -188.396 Base-Backbone interact. energy: 0.917 local terms energy: -226.641059 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -59.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -660.349839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.349839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.349839 (E_RNA) where: Base-Base interactions energy: -450.187 where: short stacking energy: -182.988 Base-Backbone interact. energy: -1.753 local terms energy: -208.409663 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -59.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -532.667280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.667280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.667280 (E_RNA) where: Base-Base interactions energy: -322.447 where: short stacking energy: -144.771 Base-Backbone interact. energy: -0.527 local terms energy: -209.694190 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -538.661570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.661570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.661570 (E_RNA) where: Base-Base interactions energy: -349.788 where: short stacking energy: -149.173 Base-Backbone interact. energy: -0.402 local terms energy: -188.472176 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -481.706561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.706561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.706561 (E_RNA) where: Base-Base interactions energy: -304.945 where: short stacking energy: -121.696 Base-Backbone interact. energy: -0.656 local terms energy: -176.104966 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -384.898014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.898014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.898014 (E_RNA) where: Base-Base interactions energy: -238.010 where: short stacking energy: -114.030 Base-Backbone interact. energy: -0.847 local terms energy: -146.040696 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -13.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -287.393330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.393330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.393330 (E_RNA) where: Base-Base interactions energy: -145.547 where: short stacking energy: -92.632 Base-Backbone interact. energy: -0.432 local terms energy: -141.414022 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -804.789266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.789266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.789266 (E_RNA) where: Base-Base interactions energy: -562.376 where: short stacking energy: -197.025 Base-Backbone interact. energy: -1.920 local terms energy: -240.492459 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -788.713481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.713481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.713481 (E_RNA) where: Base-Base interactions energy: -555.324 where: short stacking energy: -200.410 Base-Backbone interact. energy: 0.344 local terms energy: -233.732988 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -722.376247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.376247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.376247 (E_RNA) where: Base-Base interactions energy: -507.855 where: short stacking energy: -199.623 Base-Backbone interact. energy: -1.802 local terms energy: -212.719080 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -58.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -665.775479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.775479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.775479 (E_RNA) where: Base-Base interactions energy: -451.213 where: short stacking energy: -189.951 Base-Backbone interact. energy: -1.969 local terms energy: -212.593310 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -56.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -676.375281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.375281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.375281 (E_RNA) where: Base-Base interactions energy: -456.295 where: short stacking energy: -180.109 Base-Backbone interact. energy: -1.776 local terms energy: -218.304282 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -54.936 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: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -535.452074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.452074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.452074 (E_RNA) where: Base-Base interactions energy: -354.585 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.484 local terms energy: -180.383451 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -32.583 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: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -532.142102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.142102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.142102 (E_RNA) where: Base-Base interactions energy: -347.393 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.649 local terms energy: -184.099993 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -451.576950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.576950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.576950 (E_RNA) where: Base-Base interactions energy: -277.386 where: short stacking energy: -132.005 Base-Backbone interact. energy: -0.576 local terms energy: -173.615853 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -361.737504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.737504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.737504 (E_RNA) where: Base-Base interactions energy: -230.534 where: short stacking energy: -98.553 Base-Backbone interact. energy: 3.173 local terms energy: -134.376876 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -16.389 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: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -274.572592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.572592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.572592 (E_RNA) where: Base-Base interactions energy: -130.901 where: short stacking energy: -81.815 Base-Backbone interact. energy: -1.151 local terms energy: -142.520585 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -8.209 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: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -811.201658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.201658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.201658 (E_RNA) where: Base-Base interactions energy: -568.843 where: short stacking energy: -208.731 Base-Backbone interact. energy: -2.992 local terms energy: -239.366784 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -59.858 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: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -766.176645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.176645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.176645 (E_RNA) where: Base-Base interactions energy: -548.104 where: short stacking energy: -211.775 Base-Backbone interact. energy: 0.182 local terms energy: -218.254940 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -32.719 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: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -714.529188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.529188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.529188 (E_RNA) where: Base-Base interactions energy: -501.036 where: short stacking energy: -208.381 Base-Backbone interact. energy: -1.763 local terms energy: -211.730026 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -64.201 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: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -669.247829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.247829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.247829 (E_RNA) where: Base-Base interactions energy: -456.048 where: short stacking energy: -198.016 Base-Backbone interact. energy: -1.247 local terms energy: -211.952715 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -57.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -675.788893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.788893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.788893 (E_RNA) where: Base-Base interactions energy: -445.287 where: short stacking energy: -184.208 Base-Backbone interact. energy: -1.785 local terms energy: -228.716083 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -52.157 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: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -533.011471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.011471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.011471 (E_RNA) where: Base-Base interactions energy: -331.550 where: short stacking energy: -148.380 Base-Backbone interact. energy: 0.930 local terms energy: -202.391721 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -45.990 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: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -555.598762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.598762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.598762 (E_RNA) where: Base-Base interactions energy: -357.891 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.463 local terms energy: -197.245212 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -393.965210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.965210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.965210 (E_RNA) where: Base-Base interactions energy: -222.244 where: short stacking energy: -104.513 Base-Backbone interact. energy: 0.114 local terms energy: -171.835279 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -32.289 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: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -371.046855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.046855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.046855 (E_RNA) where: Base-Base interactions energy: -222.200 where: short stacking energy: -101.838 Base-Backbone interact. energy: -0.062 local terms energy: -148.785238 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -246.216227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.216227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.216227 (E_RNA) where: Base-Base interactions energy: -106.200 where: short stacking energy: -66.837 Base-Backbone interact. energy: -0.976 local terms energy: -139.040747 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -25.195 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: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -796.269732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.269732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.269732 (E_RNA) where: Base-Base interactions energy: -562.879 where: short stacking energy: -200.424 Base-Backbone interact. energy: -0.027 local terms energy: -233.363372 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -60.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -782.401565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.401565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.401565 (E_RNA) where: Base-Base interactions energy: -564.935 where: short stacking energy: -209.965 Base-Backbone interact. energy: 0.966 local terms energy: -218.432521 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -57.709 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: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -718.051331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.051331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.051331 (E_RNA) where: Base-Base interactions energy: -491.259 where: short stacking energy: -195.258 Base-Backbone interact. energy: -1.160 local terms energy: -225.631624 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -63.696 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: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -665.454955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.454955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.454955 (E_RNA) where: Base-Base interactions energy: -452.448 where: short stacking energy: -179.177 Base-Backbone interact. energy: -1.174 local terms energy: -211.833090 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -638.958866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.958866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.958866 (E_RNA) where: Base-Base interactions energy: -419.574 where: short stacking energy: -181.448 Base-Backbone interact. energy: 1.851 local terms energy: -221.235983 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -516.803191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.803191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.803191 (E_RNA) where: Base-Base interactions energy: -323.980 where: short stacking energy: -129.106 Base-Backbone interact. energy: 1.106 local terms energy: -193.929385 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -505.665328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.665328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.665328 (E_RNA) where: Base-Base interactions energy: -331.728 where: short stacking energy: -141.364 Base-Backbone interact. energy: -1.168 local terms energy: -172.768431 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -410.379723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.379723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.379723 (E_RNA) where: Base-Base interactions energy: -251.337 where: short stacking energy: -117.306 Base-Backbone interact. energy: -2.667 local terms energy: -156.375087 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -379.167927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.167927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.167927 (E_RNA) where: Base-Base interactions energy: -217.461 where: short stacking energy: -90.095 Base-Backbone interact. energy: -1.485 local terms energy: -160.222132 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -261.040384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.040384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.040384 (E_RNA) where: Base-Base interactions energy: -117.273 where: short stacking energy: -60.568 Base-Backbone interact. energy: -0.980 local terms energy: -142.787557 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: 3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -798.235829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.235829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.235829 (E_RNA) where: Base-Base interactions energy: -566.890 where: short stacking energy: -198.773 Base-Backbone interact. energy: -0.784 local terms energy: -230.561848 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -55.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -801.893620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.893620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.893620 (E_RNA) where: Base-Base interactions energy: -574.843 where: short stacking energy: -211.865 Base-Backbone interact. energy: -0.986 local terms energy: -226.064387 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -57.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -708.049575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.049575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.049575 (E_RNA) where: Base-Base interactions energy: -473.348 where: short stacking energy: -186.001 Base-Backbone interact. energy: -0.175 local terms energy: -234.526348 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -64.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -695.118213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.118213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.118213 (E_RNA) where: Base-Base interactions energy: -465.187 where: short stacking energy: -194.735 Base-Backbone interact. energy: -1.034 local terms energy: -228.897380 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -651.993428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.993428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.993428 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -176.685 Base-Backbone interact. energy: -3.123 local terms energy: -213.150512 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -50.050 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: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -526.557917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.557917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.557917 (E_RNA) where: Base-Base interactions energy: -345.742 where: short stacking energy: -126.601 Base-Backbone interact. energy: -0.426 local terms energy: -180.389690 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -19.835 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: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -518.969084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.969084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.969084 (E_RNA) where: Base-Base interactions energy: -352.846 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.579 local terms energy: -165.543910 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -423.084553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.084553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.084553 (E_RNA) where: Base-Base interactions energy: -258.961 where: short stacking energy: -108.923 Base-Backbone interact. energy: 2.909 local terms energy: -167.032843 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -354.954356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.954356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.954356 (E_RNA) where: Base-Base interactions energy: -202.876 where: short stacking energy: -93.743 Base-Backbone interact. energy: -0.905 local terms energy: -151.173082 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -263.840983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.840983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.840983 (E_RNA) where: Base-Base interactions energy: -135.843 where: short stacking energy: -68.537 Base-Backbone interact. energy: -1.036 local terms energy: -126.962136 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: 7.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -798.447906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.447906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.447906 (E_RNA) where: Base-Base interactions energy: -575.460 where: short stacking energy: -206.812 Base-Backbone interact. energy: 0.111 local terms energy: -223.098203 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -776.771780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.771780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.771780 (E_RNA) where: Base-Base interactions energy: -553.219 where: short stacking energy: -195.361 Base-Backbone interact. energy: -0.109 local terms energy: -223.443795 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -54.383 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: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -690.377304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.377304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.377304 (E_RNA) where: Base-Base interactions energy: -481.603 where: short stacking energy: -182.111 Base-Backbone interact. energy: -2.288 local terms energy: -206.485725 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -680.230014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.230014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.230014 (E_RNA) where: Base-Base interactions energy: -465.554 where: short stacking energy: -181.601 Base-Backbone interact. energy: -0.746 local terms energy: -213.930114 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -52.019 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: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -627.119747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.119747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.119747 (E_RNA) where: Base-Base interactions energy: -421.307 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.088 local terms energy: -205.724179 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -50.783 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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -564.196181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.196181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.196181 (E_RNA) where: Base-Base interactions energy: -386.331 where: short stacking energy: -150.023 Base-Backbone interact. energy: -0.442 local terms energy: -177.423039 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -550.549903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.549903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.549903 (E_RNA) where: Base-Base interactions energy: -357.235 where: short stacking energy: -157.258 Base-Backbone interact. energy: 4.976 local terms energy: -198.291106 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -412.508354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.508354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.508354 (E_RNA) where: Base-Base interactions energy: -262.537 where: short stacking energy: -104.621 Base-Backbone interact. energy: 1.637 local terms energy: -151.607884 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -377.054142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.054142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.054142 (E_RNA) where: Base-Base interactions energy: -216.192 where: short stacking energy: -111.467 Base-Backbone interact. energy: -0.985 local terms energy: -159.876736 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -274.932825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.932825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.932825 (E_RNA) where: Base-Base interactions energy: -133.941 where: short stacking energy: -88.103 Base-Backbone interact. energy: -0.108 local terms energy: -140.883886 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -20.110 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: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -789.560933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.560933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.560933 (E_RNA) where: Base-Base interactions energy: -553.689 where: short stacking energy: -204.036 Base-Backbone interact. energy: -1.850 local terms energy: -234.021249 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -56.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -780.031116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.031116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.031116 (E_RNA) where: Base-Base interactions energy: -551.216 where: short stacking energy: -187.118 Base-Backbone interact. energy: 1.345 local terms energy: -230.159923 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -57.810 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: 304 Temperature: 1.000000 Total energy: -686.899414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.899414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.899414 (E_RNA) where: Base-Base interactions energy: -462.776 where: short stacking energy: -187.777 Base-Backbone interact. energy: 2.351 local terms energy: -226.474657 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -58.582 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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -666.520551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.520551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.520551 (E_RNA) where: Base-Base interactions energy: -446.250 where: short stacking energy: -184.476 Base-Backbone interact. energy: 1.697 local terms energy: -221.967037 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -604.053041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.053041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.053041 (E_RNA) where: Base-Base interactions energy: -417.626 where: short stacking energy: -176.248 Base-Backbone interact. energy: -0.556 local terms energy: -185.871357 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -532.053999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.053999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.053999 (E_RNA) where: Base-Base interactions energy: -349.749 where: short stacking energy: -157.983 Base-Backbone interact. energy: -1.241 local terms energy: -181.063219 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -25.497 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -426.209644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.209644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.209644 (E_RNA) where: Base-Base interactions energy: -258.800 where: short stacking energy: -123.421 Base-Backbone interact. energy: 2.553 local terms energy: -169.963022 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -468.609738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.609738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.609738 (E_RNA) where: Base-Base interactions energy: -297.885 where: short stacking energy: -120.634 Base-Backbone interact. energy: -0.122 local terms energy: -170.602800 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -302.769587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.769587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.769587 (E_RNA) where: Base-Base interactions energy: -150.059 where: short stacking energy: -78.670 Base-Backbone interact. energy: -0.331 local terms energy: -152.379678 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -336.520132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.520132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.520132 (E_RNA) where: Base-Base interactions energy: -193.189 where: short stacking energy: -86.051 Base-Backbone interact. energy: -1.135 local terms energy: -142.195892 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -11.718 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: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -780.693969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.693969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.693969 (E_RNA) where: Base-Base interactions energy: -550.601 where: short stacking energy: -181.192 Base-Backbone interact. energy: 1.790 local terms energy: -231.882623 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -775.195217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.195217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.195217 (E_RNA) where: Base-Base interactions energy: -547.652 where: short stacking energy: -206.102 Base-Backbone interact. energy: -2.367 local terms energy: -225.176657 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -58.532 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: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -724.696380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.696380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.696380 (E_RNA) where: Base-Base interactions energy: -499.229 where: short stacking energy: -195.877 Base-Backbone interact. energy: -2.187 local terms energy: -223.280359 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -665.411132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.411132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.411132 (E_RNA) where: Base-Base interactions energy: -452.009 where: short stacking energy: -175.613 Base-Backbone interact. energy: -0.526 local terms energy: -212.876619 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -615.615091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.615091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.615091 (E_RNA) where: Base-Base interactions energy: -406.298 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.256 local terms energy: -209.061097 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -55.276 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: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -510.113528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.113528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.113528 (E_RNA) where: Base-Base interactions energy: -331.260 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.496 local terms energy: -178.357339 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -41.190 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: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -430.497198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.497198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.497198 (E_RNA) where: Base-Base interactions energy: -273.071 where: short stacking energy: -114.206 Base-Backbone interact. energy: -0.360 local terms energy: -157.065872 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -431.344202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.344202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.344202 (E_RNA) where: Base-Base interactions energy: -264.445 where: short stacking energy: -106.126 Base-Backbone interact. energy: 2.233 local terms energy: -169.132912 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -270.885838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.885838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.885838 (E_RNA) where: Base-Base interactions energy: -127.981 where: short stacking energy: -73.473 Base-Backbone interact. energy: -0.505 local terms energy: -142.398972 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -353.677139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.677139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.677139 (E_RNA) where: Base-Base interactions energy: -197.452 where: short stacking energy: -84.586 Base-Backbone interact. energy: -1.365 local terms energy: -154.860322 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -7.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -809.141648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.141648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.141648 (E_RNA) where: Base-Base interactions energy: -584.249 where: short stacking energy: -203.600 Base-Backbone interact. energy: -2.038 local terms energy: -222.855328 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -764.278004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.278004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.278004 (E_RNA) where: Base-Base interactions energy: -537.418 where: short stacking energy: -198.444 Base-Backbone interact. energy: 0.224 local terms energy: -227.084245 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -53.929 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -694.148861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.148861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.148861 (E_RNA) where: Base-Base interactions energy: -473.857 where: short stacking energy: -190.952 Base-Backbone interact. energy: -1.196 local terms energy: -219.095763 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -40.115 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: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -703.922972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.922972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.922972 (E_RNA) where: Base-Base interactions energy: -492.593 where: short stacking energy: -190.366 Base-Backbone interact. energy: -0.726 local terms energy: -210.604597 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -54.051 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: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -647.066272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.066272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.066272 (E_RNA) where: Base-Base interactions energy: -433.302 where: short stacking energy: -186.986 Base-Backbone interact. energy: 0.924 local terms energy: -214.688147 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -526.690950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.690950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.690950 (E_RNA) where: Base-Base interactions energy: -328.437 where: short stacking energy: -150.654 Base-Backbone interact. energy: -0.061 local terms energy: -198.193705 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -484.341435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.341435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.341435 (E_RNA) where: Base-Base interactions energy: -314.590 where: short stacking energy: -116.397 Base-Backbone interact. energy: -1.407 local terms energy: -168.344155 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -367.715307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.715307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.715307 (E_RNA) where: Base-Base interactions energy: -211.777 where: short stacking energy: -108.908 Base-Backbone interact. energy: -0.741 local terms energy: -155.196877 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -345.150675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.150675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.150675 (E_RNA) where: Base-Base interactions energy: -194.731 where: short stacking energy: -85.835 Base-Backbone interact. energy: 0.072 local terms energy: -150.492563 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -9.302 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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -273.712290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.712290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.712290 (E_RNA) where: Base-Base interactions energy: -133.201 where: short stacking energy: -67.194 Base-Backbone interact. energy: -0.644 local terms energy: -139.867348 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -8.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -812.440347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.440347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.440347 (E_RNA) where: Base-Base interactions energy: -582.189 where: short stacking energy: -194.364 Base-Backbone interact. energy: -0.610 local terms energy: -229.641139 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -56.300 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: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -764.937657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.937657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.937657 (E_RNA) where: Base-Base interactions energy: -549.676 where: short stacking energy: -192.096 Base-Backbone interact. energy: -2.132 local terms energy: -213.129191 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -49.454 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: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -726.589283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.589283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.589283 (E_RNA) where: Base-Base interactions energy: -490.337 where: short stacking energy: -210.350 Base-Backbone interact. energy: 0.410 local terms energy: -236.662483 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -55.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -715.199386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.199386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.199386 (E_RNA) where: Base-Base interactions energy: -498.400 where: short stacking energy: -194.800 Base-Backbone interact. energy: -1.524 local terms energy: -215.275567 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -60.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -637.187345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.187345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.187345 (E_RNA) where: Base-Base interactions energy: -434.129 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.618 local terms energy: -202.439789 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.500 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: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -542.678981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.678981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.678981 (E_RNA) where: Base-Base interactions energy: -353.502 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.935 local terms energy: -188.241716 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -526.913032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.913032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.913032 (E_RNA) where: Base-Base interactions energy: -351.245 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.659 local terms energy: -175.008733 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -384.347922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.347922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.347922 (E_RNA) where: Base-Base interactions energy: -235.399 where: short stacking energy: -107.264 Base-Backbone interact. energy: 1.690 local terms energy: -150.639515 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -16.153 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: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -376.615959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.615959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.615959 (E_RNA) where: Base-Base interactions energy: -217.081 where: short stacking energy: -90.992 Base-Backbone interact. energy: -1.963 local terms energy: -157.571215 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -267.216834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.216834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.216834 (E_RNA) where: Base-Base interactions energy: -139.852 where: short stacking energy: -82.932 Base-Backbone interact. energy: 4.217 local terms energy: -131.582149 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -799.136529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.136529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.136529 (E_RNA) where: Base-Base interactions energy: -592.316 where: short stacking energy: -196.284 Base-Backbone interact. energy: -1.321 local terms energy: -205.499446 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -773.750191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.750191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.750191 (E_RNA) where: Base-Base interactions energy: -545.191 where: short stacking energy: -198.035 Base-Backbone interact. energy: 3.843 local terms energy: -232.402062 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -711.822860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.822860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.822860 (E_RNA) where: Base-Base interactions energy: -477.956 where: short stacking energy: -189.799 Base-Backbone interact. energy: -0.522 local terms energy: -233.345445 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -55.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -675.341830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.341830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.341830 (E_RNA) where: Base-Base interactions energy: -462.806 where: short stacking energy: -193.291 Base-Backbone interact. energy: 0.800 local terms energy: -213.336104 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -35.382 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -663.138560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.138560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.138560 (E_RNA) where: Base-Base interactions energy: -461.896 where: short stacking energy: -173.436 Base-Backbone interact. energy: -0.642 local terms energy: -200.601240 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -509.796732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.796732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.796732 (E_RNA) where: Base-Base interactions energy: -336.965 where: short stacking energy: -173.753 Base-Backbone interact. energy: -0.514 local terms energy: -172.317677 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -506.637302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.637302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.637302 (E_RNA) where: Base-Base interactions energy: -339.571 where: short stacking energy: -142.107 Base-Backbone interact. energy: -1.646 local terms energy: -165.420444 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -26.005 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: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -398.075368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.075368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.075368 (E_RNA) where: Base-Base interactions energy: -238.421 where: short stacking energy: -109.331 Base-Backbone interact. energy: -0.724 local terms energy: -158.930981 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -391.815339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.815339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.815339 (E_RNA) where: Base-Base interactions energy: -252.533 where: short stacking energy: -119.451 Base-Backbone interact. energy: 1.002 local terms energy: -140.284294 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -294.743659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.743659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.743659 (E_RNA) where: Base-Base interactions energy: -154.451 where: short stacking energy: -83.111 Base-Backbone interact. energy: 0.180 local terms energy: -140.472900 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -808.051422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.051422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.051422 (E_RNA) where: Base-Base interactions energy: -582.377 where: short stacking energy: -203.393 Base-Backbone interact. energy: -2.295 local terms energy: -223.378692 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -56.956 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: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -769.795721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.795721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.795721 (E_RNA) where: Base-Base interactions energy: -543.994 where: short stacking energy: -193.898 Base-Backbone interact. energy: -4.452 local terms energy: -221.350049 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -64.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -741.152892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.152892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.152892 (E_RNA) where: Base-Base interactions energy: -492.578 where: short stacking energy: -224.023 Base-Backbone interact. energy: -1.014 local terms energy: -247.560399 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -67.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -707.011598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.011598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.011598 (E_RNA) where: Base-Base interactions energy: -509.933 where: short stacking energy: -199.483 Base-Backbone interact. energy: -1.043 local terms energy: -196.035511 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -671.993352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.993352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.993352 (E_RNA) where: Base-Base interactions energy: -463.218 where: short stacking energy: -177.667 Base-Backbone interact. energy: 0.071 local terms energy: -208.846793 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -541.823524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.823524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.823524 (E_RNA) where: Base-Base interactions energy: -351.041 where: short stacking energy: -150.744 Base-Backbone interact. energy: -2.161 local terms energy: -188.621565 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -498.971522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.971522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.971522 (E_RNA) where: Base-Base interactions energy: -312.152 where: short stacking energy: -144.860 Base-Backbone interact. energy: -0.963 local terms energy: -185.856952 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -397.397913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.397913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.397913 (E_RNA) where: Base-Base interactions energy: -233.323 where: short stacking energy: -116.743 Base-Backbone interact. energy: -1.057 local terms energy: -163.017545 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -403.556603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.556603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.556603 (E_RNA) where: Base-Base interactions energy: -258.351 where: short stacking energy: -125.238 Base-Backbone interact. energy: 0.455 local terms energy: -145.660714 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -269.696163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.696163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.696163 (E_RNA) where: Base-Base interactions energy: -149.844 where: short stacking energy: -79.837 Base-Backbone interact. energy: -0.637 local terms energy: -119.215794 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: 3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -786.440515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.440515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.440515 (E_RNA) where: Base-Base interactions energy: -565.263 where: short stacking energy: -217.515 Base-Backbone interact. energy: -2.726 local terms energy: -218.450625 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -779.900938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.900938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.900938 (E_RNA) where: Base-Base interactions energy: -564.505 where: short stacking energy: -201.069 Base-Backbone interact. energy: 1.295 local terms energy: -216.690790 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -708.462708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.462708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.462708 (E_RNA) where: Base-Base interactions energy: -481.938 where: short stacking energy: -184.188 Base-Backbone interact. energy: 1.598 local terms energy: -228.122623 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -56.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -709.073826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.073826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.073826 (E_RNA) where: Base-Base interactions energy: -482.020 where: short stacking energy: -212.107 Base-Backbone interact. energy: -0.727 local terms energy: -226.326603 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -66.765 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: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -675.939592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.939592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.939592 (E_RNA) where: Base-Base interactions energy: -478.845 where: short stacking energy: -179.874 Base-Backbone interact. energy: 0.250 local terms energy: -197.345017 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -48.078 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: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -526.928772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.928772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.928772 (E_RNA) where: Base-Base interactions energy: -353.969 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.317 local terms energy: -172.642144 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -501.841672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.841672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.841672 (E_RNA) where: Base-Base interactions energy: -295.553 where: short stacking energy: -143.835 Base-Backbone interact. energy: -0.161 local terms energy: -206.127496 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -38.058 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: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -406.346654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.346654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.346654 (E_RNA) where: Base-Base interactions energy: -244.005 where: short stacking energy: -118.352 Base-Backbone interact. energy: 1.330 local terms energy: -163.671830 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -379.733489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.733489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.733489 (E_RNA) where: Base-Base interactions energy: -233.745 where: short stacking energy: -101.642 Base-Backbone interact. energy: 1.605 local terms energy: -147.592914 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -288.653735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.653735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.653735 (E_RNA) where: Base-Base interactions energy: -156.424 where: short stacking energy: -88.994 Base-Backbone interact. energy: -0.544 local terms energy: -131.684957 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -793.814608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.814608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.814608 (E_RNA) where: Base-Base interactions energy: -564.412 where: short stacking energy: -208.195 Base-Backbone interact. energy: -2.618 local terms energy: -226.784542 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -52.718 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: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -784.171015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.171015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.171015 (E_RNA) where: Base-Base interactions energy: -559.096 where: short stacking energy: -200.021 Base-Backbone interact. energy: -0.742 local terms energy: -224.333231 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -726.941940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.941940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.941940 (E_RNA) where: Base-Base interactions energy: -507.053 where: short stacking energy: -192.719 Base-Backbone interact. energy: -0.881 local terms energy: -219.007469 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -56.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -695.953682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.953682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.953682 (E_RNA) where: Base-Base interactions energy: -488.951 where: short stacking energy: -186.837 Base-Backbone interact. energy: -0.425 local terms energy: -206.577440 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -54.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -674.598677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.598677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.598677 (E_RNA) where: Base-Base interactions energy: -472.557 where: short stacking energy: -185.865 Base-Backbone interact. energy: -0.994 local terms energy: -201.047616 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -47.780 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: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -562.590266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.590266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.590266 (E_RNA) where: Base-Base interactions energy: -380.760 where: short stacking energy: -178.231 Base-Backbone interact. energy: 1.292 local terms energy: -183.122162 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -48.614 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: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -496.055474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.055474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.055474 (E_RNA) where: Base-Base interactions energy: -321.539 where: short stacking energy: -139.674 Base-Backbone interact. energy: 1.233 local terms energy: -175.750101 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -34.930 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: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -403.518935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.518935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.518935 (E_RNA) where: Base-Base interactions energy: -232.567 where: short stacking energy: -111.671 Base-Backbone interact. energy: -0.396 local terms energy: -170.555899 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -17.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -435.341263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.341263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.341263 (E_RNA) where: Base-Base interactions energy: -272.968 where: short stacking energy: -108.224 Base-Backbone interact. energy: -0.982 local terms energy: -161.390942 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -298.154065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.154065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.154065 (E_RNA) where: Base-Base interactions energy: -161.371 where: short stacking energy: -87.452 Base-Backbone interact. energy: -1.212 local terms energy: -135.571171 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -11.685 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: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -776.611748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.611748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.611748 (E_RNA) where: Base-Base interactions energy: -551.126 where: short stacking energy: -206.231 Base-Backbone interact. energy: 3.124 local terms energy: -228.608980 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -55.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -789.610846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.610846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.610846 (E_RNA) where: Base-Base interactions energy: -584.808 where: short stacking energy: -193.959 Base-Backbone interact. energy: -0.696 local terms energy: -204.107123 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -687.136759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.136759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.136759 (E_RNA) where: Base-Base interactions energy: -474.836 where: short stacking energy: -185.702 Base-Backbone interact. energy: -0.439 local terms energy: -211.862151 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -50.543 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: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -674.335782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.335782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.335782 (E_RNA) where: Base-Base interactions energy: -458.231 where: short stacking energy: -206.987 Base-Backbone interact. energy: -2.044 local terms energy: -214.060322 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -56.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -661.078799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.078799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.078799 (E_RNA) where: Base-Base interactions energy: -457.918 where: short stacking energy: -179.632 Base-Backbone interact. energy: 3.268 local terms energy: -206.428915 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -630.337431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.337431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.337431 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -184.330 Base-Backbone interact. energy: -0.559 local terms energy: -191.588712 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -53.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -525.647816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.647816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.647816 (E_RNA) where: Base-Base interactions energy: -341.419 where: short stacking energy: -149.726 Base-Backbone interact. energy: 2.244 local terms energy: -186.472430 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -423.489326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.489326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.489326 (E_RNA) where: Base-Base interactions energy: -267.604 where: short stacking energy: -120.064 Base-Backbone interact. energy: -0.357 local terms energy: -155.528713 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -17.763 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: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -434.007415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.007415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.007415 (E_RNA) where: Base-Base interactions energy: -274.828 where: short stacking energy: -113.290 Base-Backbone interact. energy: -2.049 local terms energy: -157.130192 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -277.736785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.736785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.736785 (E_RNA) where: Base-Base interactions energy: -151.816 where: short stacking energy: -84.687 Base-Backbone interact. energy: 2.061 local terms energy: -127.982090 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -14.932 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: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -787.524904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.524904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.524904 (E_RNA) where: Base-Base interactions energy: -559.832 where: short stacking energy: -201.090 Base-Backbone interact. energy: -0.319 local terms energy: -227.373987 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -780.003021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.003021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.003021 (E_RNA) where: Base-Base interactions energy: -554.354 where: short stacking energy: -196.087 Base-Backbone interact. energy: -1.379 local terms energy: -224.269743 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -709.058465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.058465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.058465 (E_RNA) where: Base-Base interactions energy: -469.187 where: short stacking energy: -181.444 Base-Backbone interact. energy: -0.426 local terms energy: -239.445364 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -62.435 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: 313 Temperature: 1.050000 Total energy: -716.385497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.385497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.385497 (E_RNA) where: Base-Base interactions energy: -488.756 where: short stacking energy: -203.355 Base-Backbone interact. energy: -0.189 local terms energy: -227.440730 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -64.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -649.212587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.212587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.212587 (E_RNA) where: Base-Base interactions energy: -435.375 where: short stacking energy: -171.673 Base-Backbone interact. energy: 0.606 local terms energy: -214.443051 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -51.002 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: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -594.291693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.291693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291693 (E_RNA) where: Base-Base interactions energy: -397.638 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.464 local terms energy: -196.189004 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -470.600079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.600079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.600079 (E_RNA) where: Base-Base interactions energy: -300.423 where: short stacking energy: -124.943 Base-Backbone interact. energy: -0.206 local terms energy: -169.971415 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -32.267 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: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -386.746849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.746849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.746849 (E_RNA) where: Base-Base interactions energy: -232.530 where: short stacking energy: -101.453 Base-Backbone interact. energy: -0.866 local terms energy: -153.350478 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -435.049939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.049939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.049939 (E_RNA) where: Base-Base interactions energy: -265.564 where: short stacking energy: -114.048 Base-Backbone interact. energy: 0.445 local terms energy: -169.930881 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -268.521865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.521865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.521865 (E_RNA) where: Base-Base interactions energy: -137.568 where: short stacking energy: -77.212 Base-Backbone interact. energy: -1.712 local terms energy: -129.242555 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -782.344669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.344669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.344669 (E_RNA) where: Base-Base interactions energy: -549.914 where: short stacking energy: -192.306 Base-Backbone interact. energy: -1.603 local terms energy: -230.828085 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -52.624 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: 314 Temperature: 0.950000 Total energy: -767.312959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.312959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.312959 (E_RNA) where: Base-Base interactions energy: -538.559 where: short stacking energy: -204.090 Base-Backbone interact. energy: -2.314 local terms energy: -226.439889 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -57.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -749.863053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.863053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.863053 (E_RNA) where: Base-Base interactions energy: -501.906 where: short stacking energy: -203.688 Base-Backbone interact. energy: -0.533 local terms energy: -247.423602 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -63.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -675.417745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.417745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.417745 (E_RNA) where: Base-Base interactions energy: -456.264 where: short stacking energy: -178.492 Base-Backbone interact. energy: -0.391 local terms energy: -218.762616 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -24.510 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: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -632.955045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.955045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.955045 (E_RNA) where: Base-Base interactions energy: -429.448 where: short stacking energy: -164.758 Base-Backbone interact. energy: -1.631 local terms energy: -201.876617 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -578.203854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.203854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.203854 (E_RNA) where: Base-Base interactions energy: -378.697 where: short stacking energy: -149.453 Base-Backbone interact. energy: -1.286 local terms energy: -198.220779 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -478.169829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.169829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.169829 (E_RNA) where: Base-Base interactions energy: -308.530 where: short stacking energy: -126.611 Base-Backbone interact. energy: 0.362 local terms energy: -170.001924 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -386.074658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.074658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.074658 (E_RNA) where: Base-Base interactions energy: -219.947 where: short stacking energy: -102.631 Base-Backbone interact. energy: 2.492 local terms energy: -168.620017 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -459.332237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.332237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.332237 (E_RNA) where: Base-Base interactions energy: -298.103 where: short stacking energy: -128.190 Base-Backbone interact. energy: -0.580 local terms energy: -160.649427 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -272.701830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.701830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.701830 (E_RNA) where: Base-Base interactions energy: -146.921 where: short stacking energy: -79.842 Base-Backbone interact. energy: 1.236 local terms energy: -127.016482 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -779.169766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.169766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.169766 (E_RNA) where: Base-Base interactions energy: -570.458 where: short stacking energy: -208.601 Base-Backbone interact. energy: -0.703 local terms energy: -208.009278 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -761.888828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.888828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.888828 (E_RNA) where: Base-Base interactions energy: -532.432 where: short stacking energy: -200.926 Base-Backbone interact. energy: -1.629 local terms energy: -227.827277 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -55.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -743.449016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.449016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.449016 (E_RNA) where: Base-Base interactions energy: -524.791 where: short stacking energy: -201.208 Base-Backbone interact. energy: -0.861 local terms energy: -217.796996 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -683.530226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.530226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.530226 (E_RNA) where: Base-Base interactions energy: -455.818 where: short stacking energy: -196.143 Base-Backbone interact. energy: -1.048 local terms energy: -226.663609 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -56.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -639.915697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.915697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.915697 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -164.494 Base-Backbone interact. energy: -1.777 local terms energy: -211.487201 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -561.303765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.303765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.303765 (E_RNA) where: Base-Base interactions energy: -371.475 where: short stacking energy: -164.804 Base-Backbone interact. energy: 1.413 local terms energy: -191.242203 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -493.184432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.184432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.184432 (E_RNA) where: Base-Base interactions energy: -315.751 where: short stacking energy: -133.060 Base-Backbone interact. energy: 0.479 local terms energy: -177.912799 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -365.388927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.388927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.388927 (E_RNA) where: Base-Base interactions energy: -211.329 where: short stacking energy: -106.477 Base-Backbone interact. energy: -0.789 local terms energy: -153.270367 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -15.474 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: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -421.544014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.544014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.544014 (E_RNA) where: Base-Base interactions energy: -283.259 where: short stacking energy: -117.836 Base-Backbone interact. energy: -1.602 local terms energy: -136.682948 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -253.431428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.431428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.431428 (E_RNA) where: Base-Base interactions energy: -131.821 where: short stacking energy: -65.217 Base-Backbone interact. energy: -1.213 local terms energy: -120.396880 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: 0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -791.706910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.706910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.706910 (E_RNA) where: Base-Base interactions energy: -545.726 where: short stacking energy: -207.084 Base-Backbone interact. energy: 1.775 local terms energy: -247.756172 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -57.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -767.528585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.528585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.528585 (E_RNA) where: Base-Base interactions energy: -542.685 where: short stacking energy: -205.995 Base-Backbone interact. energy: 2.295 local terms energy: -227.138600 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -54.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -706.946889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.946889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.946889 (E_RNA) where: Base-Base interactions energy: -491.268 where: short stacking energy: -202.353 Base-Backbone interact. energy: -0.418 local terms energy: -215.260652 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -56.441 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: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -715.516802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.516802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.516802 (E_RNA) where: Base-Base interactions energy: -500.450 where: short stacking energy: -198.906 Base-Backbone interact. energy: -0.591 local terms energy: -214.475967 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -62.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -649.237111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.237111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.237111 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -171.539 Base-Backbone interact. energy: -1.091 local terms energy: -203.086216 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -593.525097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.525097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525097 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -160.888 Base-Backbone interact. energy: -1.769 local terms energy: -200.967540 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -501.916648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.916648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.916648 (E_RNA) where: Base-Base interactions energy: -324.959 where: short stacking energy: -132.044 Base-Backbone interact. energy: -0.725 local terms energy: -176.232455 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -371.545592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.545592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.545592 (E_RNA) where: Base-Base interactions energy: -206.554 where: short stacking energy: -96.143 Base-Backbone interact. energy: -0.427 local terms energy: -164.565220 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -17.882 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: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -410.814931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.814931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.814931 (E_RNA) where: Base-Base interactions energy: -264.044 where: short stacking energy: -108.060 Base-Backbone interact. energy: 3.572 local terms energy: -150.342625 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -13.670 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -255.262171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.262171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.262171 (E_RNA) where: Base-Base interactions energy: -133.815 where: short stacking energy: -88.518 Base-Backbone interact. energy: 0.474 local terms energy: -121.921336 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -1.210 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: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -796.281392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.281392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.281392 (E_RNA) where: Base-Base interactions energy: -571.374 where: short stacking energy: -203.345 Base-Backbone interact. energy: -2.205 local terms energy: -222.702326 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -763.555423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.555423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.555423 (E_RNA) where: Base-Base interactions energy: -539.340 where: short stacking energy: -188.675 Base-Backbone interact. energy: -0.595 local terms energy: -223.619969 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -19.044 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: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -717.805821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.805821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.805821 (E_RNA) where: Base-Base interactions energy: -499.075 where: short stacking energy: -202.793 Base-Backbone interact. energy: 2.533 local terms energy: -221.263677 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -711.549899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.549899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.549899 (E_RNA) where: Base-Base interactions energy: -480.465 where: short stacking energy: -188.950 Base-Backbone interact. energy: 0.456 local terms energy: -231.541408 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -54.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -637.266345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.266345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.266345 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -180.884 Base-Backbone interact. energy: -0.392 local terms energy: -200.409097 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -49.200 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: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -574.682859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.682859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.682859 (E_RNA) where: Base-Base interactions energy: -388.324 where: short stacking energy: -171.855 Base-Backbone interact. energy: -1.013 local terms energy: -185.345909 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -492.966922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.966922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.966922 (E_RNA) where: Base-Base interactions energy: -321.276 where: short stacking energy: -134.016 Base-Backbone interact. energy: -0.731 local terms energy: -170.959956 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -23.775 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: 317 Temperature: 1.250000 Total energy: -412.218369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.218369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.218369 (E_RNA) where: Base-Base interactions energy: -262.492 where: short stacking energy: -120.508 Base-Backbone interact. energy: -1.573 local terms energy: -148.154212 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -20.823 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: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -377.219068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.219068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.219068 (E_RNA) where: Base-Base interactions energy: -224.199 where: short stacking energy: -97.961 Base-Backbone interact. energy: 1.745 local terms energy: -154.764463 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -255.591342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.591342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.591342 (E_RNA) where: Base-Base interactions energy: -123.875 where: short stacking energy: -68.564 Base-Backbone interact. energy: -1.309 local terms energy: -130.407052 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: 1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -795.419966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.419966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.419966 (E_RNA) where: Base-Base interactions energy: -566.653 where: short stacking energy: -215.602 Base-Backbone interact. energy: -3.424 local terms energy: -225.343198 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -36.978 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: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -782.220269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.220269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.220269 (E_RNA) where: Base-Base interactions energy: -563.217 where: short stacking energy: -207.788 Base-Backbone interact. energy: 2.153 local terms energy: -221.156543 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -733.685117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.685117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.685117 (E_RNA) where: Base-Base interactions energy: -485.240 where: short stacking energy: -197.258 Base-Backbone interact. energy: -0.547 local terms energy: -247.898739 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -61.143 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: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -717.668418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.668418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.668418 (E_RNA) where: Base-Base interactions energy: -516.061 where: short stacking energy: -211.800 Base-Backbone interact. energy: -1.068 local terms energy: -200.538975 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -56.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -611.109623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.109623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.109623 (E_RNA) where: Base-Base interactions energy: -410.844 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.361 local terms energy: -199.903910 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -596.905809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.905809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.905809 (E_RNA) where: Base-Base interactions energy: -401.256 where: short stacking energy: -179.072 Base-Backbone interact. energy: 1.851 local terms energy: -197.501045 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -493.444724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.444724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.444724 (E_RNA) where: Base-Base interactions energy: -320.229 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.355 local terms energy: -172.860800 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -448.640977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.640977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.640977 (E_RNA) where: Base-Base interactions energy: -295.516 where: short stacking energy: -131.399 Base-Backbone interact. energy: -1.764 local terms energy: -151.361072 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -363.873443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.873443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.873443 (E_RNA) where: Base-Base interactions energy: -218.462 where: short stacking energy: -103.923 Base-Backbone interact. energy: -0.745 local terms energy: -144.665958 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -265.067766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.067766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.067766 (E_RNA) where: Base-Base interactions energy: -136.579 where: short stacking energy: -74.453 Base-Backbone interact. energy: -1.266 local terms energy: -127.222593 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -20.549 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: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -787.454180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.454180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.454180 (E_RNA) where: Base-Base interactions energy: -554.157 where: short stacking energy: -211.266 Base-Backbone interact. energy: -4.702 local terms energy: -228.595131 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -776.725023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.725023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.725023 (E_RNA) where: Base-Base interactions energy: -543.923 where: short stacking energy: -198.437 Base-Backbone interact. energy: -0.524 local terms energy: -232.278539 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -57.660 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -726.283977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.283977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.283977 (E_RNA) where: Base-Base interactions energy: -503.968 where: short stacking energy: -212.332 Base-Backbone interact. energy: -0.489 local terms energy: -221.826624 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -702.086992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.086992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.086992 (E_RNA) where: Base-Base interactions energy: -487.900 where: short stacking energy: -185.458 Base-Backbone interact. energy: -0.862 local terms energy: -213.325072 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -59.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -607.565708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.565708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.565708 (E_RNA) where: Base-Base interactions energy: -391.493 where: short stacking energy: -166.265 Base-Backbone interact. energy: -1.171 local terms energy: -214.901632 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -53.000 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -589.891216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.891216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.891216 (E_RNA) where: Base-Base interactions energy: -401.190 where: short stacking energy: -167.346 Base-Backbone interact. energy: -2.385 local terms energy: -186.316693 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -485.560854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.560854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.560854 (E_RNA) where: Base-Base interactions energy: -313.833 where: short stacking energy: -113.806 Base-Backbone interact. energy: -0.231 local terms energy: -171.497165 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -417.251042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.251042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.251042 (E_RNA) where: Base-Base interactions energy: -263.109 where: short stacking energy: -108.045 Base-Backbone interact. energy: -0.171 local terms energy: -153.971455 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -15.353 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: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -366.150897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.150897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.150897 (E_RNA) where: Base-Base interactions energy: -219.525 where: short stacking energy: -101.371 Base-Backbone interact. energy: -0.806 local terms energy: -145.819398 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -12.589 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: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -284.075364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.075364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.075364 (E_RNA) where: Base-Base interactions energy: -125.589 where: short stacking energy: -72.704 Base-Backbone interact. energy: -0.166 local terms energy: -158.320288 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -781.518080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.518080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.518080 (E_RNA) where: Base-Base interactions energy: -558.189 where: short stacking energy: -198.449 Base-Backbone interact. energy: 0.173 local terms energy: -223.501973 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -58.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -775.082033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.082033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.082033 (E_RNA) where: Base-Base interactions energy: -559.640 where: short stacking energy: -200.807 Base-Backbone interact. energy: 0.478 local terms energy: -215.920115 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -51.907 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: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -710.120006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.120006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.120006 (E_RNA) where: Base-Base interactions energy: -484.314 where: short stacking energy: -192.924 Base-Backbone interact. energy: -1.945 local terms energy: -223.861182 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -57.730 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: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -715.521987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.521987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.521987 (E_RNA) where: Base-Base interactions energy: -496.621 where: short stacking energy: -205.938 Base-Backbone interact. energy: -1.320 local terms energy: -217.580782 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -23.960 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: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -614.976557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.976557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.976557 (E_RNA) where: Base-Base interactions energy: -420.812 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.812 local terms energy: -193.353104 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -48.958 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: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -582.436713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.436713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.436713 (E_RNA) where: Base-Base interactions energy: -392.451 where: short stacking energy: -179.842 Base-Backbone interact. energy: 1.366 local terms energy: -191.351396 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -488.033813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.033813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.033813 (E_RNA) where: Base-Base interactions energy: -328.813 where: short stacking energy: -126.356 Base-Backbone interact. energy: -0.150 local terms energy: -159.070367 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -21.402 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: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -522.012932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.012932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.012932 (E_RNA) where: Base-Base interactions energy: -349.047 where: short stacking energy: -142.311 Base-Backbone interact. energy: -1.090 local terms energy: -171.875965 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -33.063 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: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -295.303907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.303907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.303907 (E_RNA) where: Base-Base interactions energy: -157.814 where: short stacking energy: -78.670 Base-Backbone interact. energy: -1.608 local terms energy: -135.881611 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -4.458 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: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -331.049847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.049847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.049847 (E_RNA) where: Base-Base interactions energy: -183.447 where: short stacking energy: -96.448 Base-Backbone interact. energy: 1.680 local terms energy: -149.282680 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -11.408 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -786.697452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.697452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.697452 (E_RNA) where: Base-Base interactions energy: -571.171 where: short stacking energy: -206.920 Base-Backbone interact. energy: -0.489 local terms energy: -215.037517 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -778.688250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.688250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.688250 (E_RNA) where: Base-Base interactions energy: -558.710 where: short stacking energy: -209.841 Base-Backbone interact. energy: -0.410 local terms energy: -219.568213 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -55.886 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -686.252424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.252424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.252424 (E_RNA) where: Base-Base interactions energy: -475.281 where: short stacking energy: -188.637 Base-Backbone interact. energy: -0.441 local terms energy: -210.530178 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.730 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: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -724.263198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.263198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.263198 (E_RNA) where: Base-Base interactions energy: -496.725 where: short stacking energy: -209.110 Base-Backbone interact. energy: -0.274 local terms energy: -227.264006 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -56.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -645.726058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.726058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.726058 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.819 local terms energy: -205.045910 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -484.806234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.806234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.806234 (E_RNA) where: Base-Base interactions energy: -334.335 where: short stacking energy: -127.692 Base-Backbone interact. energy: -0.308 local terms energy: -150.162995 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -582.356885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.356885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356885 (E_RNA) where: Base-Base interactions energy: -389.591 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.867 local terms energy: -191.899147 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -529.067103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.067103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.067103 (E_RNA) where: Base-Base interactions energy: -358.169 where: short stacking energy: -146.699 Base-Backbone interact. energy: 0.001 local terms energy: -170.899214 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -285.626318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.626318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.626318 (E_RNA) where: Base-Base interactions energy: -143.484 where: short stacking energy: -78.702 Base-Backbone interact. energy: 0.529 local terms energy: -142.670998 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -11.848 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: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -331.612178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.612178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.612178 (E_RNA) where: Base-Base interactions energy: -181.142 where: short stacking energy: -86.086 Base-Backbone interact. energy: 0.241 local terms energy: -150.710924 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -7.587 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: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -794.120658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.120658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.120658 (E_RNA) where: Base-Base interactions energy: -560.075 where: short stacking energy: -206.343 Base-Backbone interact. energy: -2.119 local terms energy: -231.926088 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -61.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -795.976532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.976532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.976532 (E_RNA) where: Base-Base interactions energy: -577.895 where: short stacking energy: -198.762 Base-Backbone interact. energy: 0.027 local terms energy: -218.109008 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -714.246644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.246644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.246644 (E_RNA) where: Base-Base interactions energy: -496.687 where: short stacking energy: -204.056 Base-Backbone interact. energy: -1.022 local terms energy: -216.538323 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -28.357 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: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -684.263092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.263092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.263092 (E_RNA) where: Base-Base interactions energy: -460.859 where: short stacking energy: -181.793 Base-Backbone interact. energy: -0.885 local terms energy: -222.518417 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -667.326683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.326683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.326683 (E_RNA) where: Base-Base interactions energy: -460.616 where: short stacking energy: -178.812 Base-Backbone interact. energy: -1.559 local terms energy: -205.151663 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.634 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: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -499.950320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.950320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.950320 (E_RNA) where: Base-Base interactions energy: -325.399 where: short stacking energy: -125.006 Base-Backbone interact. energy: -0.818 local terms energy: -173.733144 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -525.156179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.156179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.156179 (E_RNA) where: Base-Base interactions energy: -358.930 where: short stacking energy: -158.375 Base-Backbone interact. energy: -1.859 local terms energy: -164.367205 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -23.699 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: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -497.424963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.424963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.424963 (E_RNA) where: Base-Base interactions energy: -337.166 where: short stacking energy: -142.783 Base-Backbone interact. energy: -1.896 local terms energy: -158.362931 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -359.108599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.108599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.108599 (E_RNA) where: Base-Base interactions energy: -205.937 where: short stacking energy: -96.227 Base-Backbone interact. energy: -1.775 local terms energy: -151.396434 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -28.540 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -271.299812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.299812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.299812 (E_RNA) where: Base-Base interactions energy: -142.297 where: short stacking energy: -89.481 Base-Backbone interact. energy: -0.709 local terms energy: -128.293790 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -790.011810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.011810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.011810 (E_RNA) where: Base-Base interactions energy: -559.875 where: short stacking energy: -196.419 Base-Backbone interact. energy: -2.719 local terms energy: -227.417526 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -58.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -792.644941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.644941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.644941 (E_RNA) where: Base-Base interactions energy: -578.330 where: short stacking energy: -197.385 Base-Backbone interact. energy: -0.264 local terms energy: -214.051053 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -47.647 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: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -718.699109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.699109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.699109 (E_RNA) where: Base-Base interactions energy: -492.815 where: short stacking energy: -199.968 Base-Backbone interact. energy: -0.498 local terms energy: -225.386094 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -57.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -676.993585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.993585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.993585 (E_RNA) where: Base-Base interactions energy: -452.596 where: short stacking energy: -177.732 Base-Backbone interact. energy: -0.672 local terms energy: -223.726246 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -58.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -613.093042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.093042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.093042 (E_RNA) where: Base-Base interactions energy: -401.592 where: short stacking energy: -159.199 Base-Backbone interact. energy: -2.220 local terms energy: -209.281188 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -40.002 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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -510.615958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.615958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.615958 (E_RNA) where: Base-Base interactions energy: -320.995 where: short stacking energy: -141.646 Base-Backbone interact. energy: -1.124 local terms energy: -188.496738 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -452.725463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.725463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.725463 (E_RNA) where: Base-Base interactions energy: -299.357 where: short stacking energy: -115.106 Base-Backbone interact. energy: -0.868 local terms energy: -152.500105 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -11.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -454.261050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.261050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.261050 (E_RNA) where: Base-Base interactions energy: -300.369 where: short stacking energy: -137.988 Base-Backbone interact. energy: 0.042 local terms energy: -153.933953 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -13.037 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: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -356.126394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.126394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.126394 (E_RNA) where: Base-Base interactions energy: -200.680 where: short stacking energy: -97.807 Base-Backbone interact. energy: -0.725 local terms energy: -154.721193 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -17.168 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: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -286.928710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.928710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.928710 (E_RNA) where: Base-Base interactions energy: -135.156 where: short stacking energy: -68.647 Base-Backbone interact. energy: 0.817 local terms energy: -152.589021 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -4.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -777.093493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.093493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.093493 (E_RNA) where: Base-Base interactions energy: -554.984 where: short stacking energy: -198.871 Base-Backbone interact. energy: -2.769 local terms energy: -219.340988 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -29.654 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: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -793.963267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.963267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.963267 (E_RNA) where: Base-Base interactions energy: -569.105 where: short stacking energy: -193.323 Base-Backbone interact. energy: -1.522 local terms energy: -223.336831 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -51.330 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: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -710.936750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.936750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.936750 (E_RNA) where: Base-Base interactions energy: -490.222 where: short stacking energy: -194.321 Base-Backbone interact. energy: -1.644 local terms energy: -219.070346 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -54.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -684.551010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.551010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.551010 (E_RNA) where: Base-Base interactions energy: -460.782 where: short stacking energy: -198.239 Base-Backbone interact. energy: -1.670 local terms energy: -222.098461 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -61.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -583.519658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.519658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519658 (E_RNA) where: Base-Base interactions energy: -391.427 where: short stacking energy: -159.778 Base-Backbone interact. energy: -1.371 local terms energy: -190.721031 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -552.662196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.662196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662196 (E_RNA) where: Base-Base interactions energy: -374.839 where: short stacking energy: -143.424 Base-Backbone interact. energy: -1.653 local terms energy: -176.169801 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -468.320274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.320274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.320274 (E_RNA) where: Base-Base interactions energy: -319.289 where: short stacking energy: -124.991 Base-Backbone interact. energy: -1.764 local terms energy: -147.267917 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -20.832 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: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -428.669177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.669177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.669177 (E_RNA) where: Base-Base interactions energy: -258.987 where: short stacking energy: -108.639 Base-Backbone interact. energy: 1.962 local terms energy: -171.644784 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -17.928 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: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -354.839613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.839613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.839613 (E_RNA) where: Base-Base interactions energy: -219.435 where: short stacking energy: -91.971 Base-Backbone interact. energy: -0.713 local terms energy: -134.692520 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -295.116399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.116399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.116399 (E_RNA) where: Base-Base interactions energy: -165.117 where: short stacking energy: -84.130 Base-Backbone interact. energy: -0.802 local terms energy: -129.196906 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -789.884120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.884120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.884120 (E_RNA) where: Base-Base interactions energy: -562.004 where: short stacking energy: -205.734 Base-Backbone interact. energy: -0.077 local terms energy: -227.803444 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -777.701084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.701084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.701084 (E_RNA) where: Base-Base interactions energy: -554.849 where: short stacking energy: -211.710 Base-Backbone interact. energy: -1.172 local terms energy: -221.679838 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -56.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -721.699279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.699279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.699279 (E_RNA) where: Base-Base interactions energy: -498.547 where: short stacking energy: -200.134 Base-Backbone interact. energy: -0.697 local terms energy: -222.455476 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -55.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -681.559737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.559737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.559737 (E_RNA) where: Base-Base interactions energy: -473.609 where: short stacking energy: -174.418 Base-Backbone interact. energy: -2.002 local terms energy: -205.949409 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -48.628 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: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -553.733853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.733853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.733853 (E_RNA) where: Base-Base interactions energy: -349.333 where: short stacking energy: -150.524 Base-Backbone interact. energy: -0.680 local terms energy: -203.720025 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -551.240331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.240331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.240331 (E_RNA) where: Base-Base interactions energy: -358.007 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.416 local terms energy: -192.817581 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -465.830101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.830101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.830101 (E_RNA) where: Base-Base interactions energy: -293.810 where: short stacking energy: -123.556 Base-Backbone interact. energy: -1.142 local terms energy: -170.877895 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -411.570338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.570338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.570338 (E_RNA) where: Base-Base interactions energy: -245.607 where: short stacking energy: -117.108 Base-Backbone interact. energy: -1.821 local terms energy: -164.142375 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -19.658 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: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -432.845290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.845290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.845290 (E_RNA) where: Base-Base interactions energy: -276.238 where: short stacking energy: -128.255 Base-Backbone interact. energy: 2.524 local terms energy: -159.130625 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -301.095072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.095072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.095072 (E_RNA) where: Base-Base interactions energy: -169.481 where: short stacking energy: -84.864 Base-Backbone interact. energy: 0.344 local terms energy: -131.957980 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -807.452589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.452589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.452589 (E_RNA) where: Base-Base interactions energy: -580.503 where: short stacking energy: -207.447 Base-Backbone interact. energy: 0.160 local terms energy: -227.108866 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -60.901 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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -766.998234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.998234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.998234 (E_RNA) where: Base-Base interactions energy: -534.147 where: short stacking energy: -195.575 Base-Backbone interact. energy: -2.466 local terms energy: -230.384721 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -57.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -731.703082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.703082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.703082 (E_RNA) where: Base-Base interactions energy: -518.875 where: short stacking energy: -212.862 Base-Backbone interact. energy: -1.042 local terms energy: -211.785441 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -674.263893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.263893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.263893 (E_RNA) where: Base-Base interactions energy: -455.142 where: short stacking energy: -188.848 Base-Backbone interact. energy: -1.563 local terms energy: -217.559298 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -57.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -577.160683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.160683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.160683 (E_RNA) where: Base-Base interactions energy: -397.246 where: short stacking energy: -174.421 Base-Backbone interact. energy: -0.298 local terms energy: -179.616235 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -540.174841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.174841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.174841 (E_RNA) where: Base-Base interactions energy: -350.957 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.327 local terms energy: -188.890785 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -499.090932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.090932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.090932 (E_RNA) where: Base-Base interactions energy: -312.173 where: short stacking energy: -152.716 Base-Backbone interact. energy: -1.787 local terms energy: -185.130129 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -369.004908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.004908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.004908 (E_RNA) where: Base-Base interactions energy: -214.101 where: short stacking energy: -112.907 Base-Backbone interact. energy: 5.663 local terms energy: -160.566469 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -313.014933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.014933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.014933 (E_RNA) where: Base-Base interactions energy: -164.968 where: short stacking energy: -77.666 Base-Backbone interact. energy: 3.634 local terms energy: -151.681245 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -4.595 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: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -357.138603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.138603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.138603 (E_RNA) where: Base-Base interactions energy: -222.562 where: short stacking energy: -89.713 Base-Backbone interact. energy: 0.840 local terms energy: -135.415999 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -825.580070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.580070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.580070 (E_RNA) where: Base-Base interactions energy: -583.887 where: short stacking energy: -203.256 Base-Backbone interact. energy: -1.854 local terms energy: -239.838929 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -60.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -745.009821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.009821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.009821 (E_RNA) where: Base-Base interactions energy: -523.056 where: short stacking energy: -191.790 Base-Backbone interact. energy: -3.364 local terms energy: -218.589626 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -708.107638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.107638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.107638 (E_RNA) where: Base-Base interactions energy: -485.588 where: short stacking energy: -185.163 Base-Backbone interact. energy: -3.055 local terms energy: -219.465229 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -56.956 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: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -697.063343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.063343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.063343 (E_RNA) where: Base-Base interactions energy: -472.369 where: short stacking energy: -199.358 Base-Backbone interact. energy: -0.521 local terms energy: -224.173088 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -53.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -593.138348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.138348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.138348 (E_RNA) where: Base-Base interactions energy: -394.753 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.378 local terms energy: -198.007335 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -24.709 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: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -520.918111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.918111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.918111 (E_RNA) where: Base-Base interactions energy: -329.658 where: short stacking energy: -140.856 Base-Backbone interact. energy: -0.551 local terms energy: -190.708957 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -31.715 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: 327 Temperature: 1.200000 Total energy: -493.933003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.933003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.933003 (E_RNA) where: Base-Base interactions energy: -335.807 where: short stacking energy: -138.873 Base-Backbone interact. energy: -1.099 local terms energy: -157.027097 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -352.110719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.110719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.110719 (E_RNA) where: Base-Base interactions energy: -210.788 where: short stacking energy: -90.097 Base-Backbone interact. energy: 3.664 local terms energy: -144.987339 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -9.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -283.471012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.471012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.471012 (E_RNA) where: Base-Base interactions energy: -125.978 where: short stacking energy: -56.287 Base-Backbone interact. energy: 0.029 local terms energy: -157.521613 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -334.570936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.570936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.570936 (E_RNA) where: Base-Base interactions energy: -194.180 where: short stacking energy: -78.853 Base-Backbone interact. energy: -0.150 local terms energy: -140.240976 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -810.617775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.617775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.617775 (E_RNA) where: Base-Base interactions energy: -566.113 where: short stacking energy: -198.690 Base-Backbone interact. energy: -0.893 local terms energy: -243.612298 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -57.859 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: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -780.760774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.760774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.760774 (E_RNA) where: Base-Base interactions energy: -542.469 where: short stacking energy: -201.924 Base-Backbone interact. energy: -2.990 local terms energy: -235.302654 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -60.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -740.563356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.563356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.563356 (E_RNA) where: Base-Base interactions energy: -517.367 where: short stacking energy: -173.348 Base-Backbone interact. energy: -0.736 local terms energy: -222.459784 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -686.824200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.824200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.824200 (E_RNA) where: Base-Base interactions energy: -471.072 where: short stacking energy: -204.299 Base-Backbone interact. energy: -0.749 local terms energy: -215.003077 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -54.621 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: 328 Temperature: 1.100000 Total energy: -598.402087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.402087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.402087 (E_RNA) where: Base-Base interactions energy: -398.587 where: short stacking energy: -185.024 Base-Backbone interact. energy: -0.499 local terms energy: -199.316043 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -513.373790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.373790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.373790 (E_RNA) where: Base-Base interactions energy: -325.908 where: short stacking energy: -139.526 Base-Backbone interact. energy: -0.352 local terms energy: -187.113855 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -462.713911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.713911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.713911 (E_RNA) where: Base-Base interactions energy: -311.185 where: short stacking energy: -131.629 Base-Backbone interact. energy: -1.067 local terms energy: -150.461466 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -352.192338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.192338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.192338 (E_RNA) where: Base-Base interactions energy: -214.772 where: short stacking energy: -86.419 Base-Backbone interact. energy: 0.289 local terms energy: -137.709970 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -365.562851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.562851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.562851 (E_RNA) where: Base-Base interactions energy: -222.009 where: short stacking energy: -107.048 Base-Backbone interact. energy: -1.341 local terms energy: -142.213469 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -17.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -264.517960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.517960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.517960 (E_RNA) where: Base-Base interactions energy: -128.712 where: short stacking energy: -76.516 Base-Backbone interact. energy: -1.448 local terms energy: -134.358117 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -28.010 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: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -797.613423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.613423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.613423 (E_RNA) where: Base-Base interactions energy: -566.381 where: short stacking energy: -210.739 Base-Backbone interact. energy: -1.459 local terms energy: -229.773849 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -776.914580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.914580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.914580 (E_RNA) where: Base-Base interactions energy: -555.720 where: short stacking energy: -208.380 Base-Backbone interact. energy: -1.554 local terms energy: -219.640379 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -53.964 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: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -727.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.640785 (E_RNA) where: Base-Base interactions energy: -516.585 where: short stacking energy: -206.379 Base-Backbone interact. energy: 2.283 local terms energy: -213.339203 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -689.005187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.005187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.005187 (E_RNA) where: Base-Base interactions energy: -465.741 where: short stacking energy: -190.923 Base-Backbone interact. energy: 1.585 local terms energy: -224.849530 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -57.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -589.098124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.098124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.098124 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -163.250 Base-Backbone interact. energy: -1.603 local terms energy: -199.813789 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -545.650222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.650222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.650222 (E_RNA) where: Base-Base interactions energy: -370.497 where: short stacking energy: -144.815 Base-Backbone interact. energy: 0.162 local terms energy: -175.315158 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -485.232779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.232779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.232779 (E_RNA) where: Base-Base interactions energy: -310.694 where: short stacking energy: -144.824 Base-Backbone interact. energy: -3.089 local terms energy: -171.449852 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -31.291 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -389.322178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.322178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.322178 (E_RNA) where: Base-Base interactions energy: -240.678 where: short stacking energy: -115.832 Base-Backbone interact. energy: -2.443 local terms energy: -146.201360 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -15.247 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: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -351.616460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.616460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.616460 (E_RNA) where: Base-Base interactions energy: -194.250 where: short stacking energy: -91.305 Base-Backbone interact. energy: -1.562 local terms energy: -155.804557 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -16.219 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: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -246.785421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.785421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.785421 (E_RNA) where: Base-Base interactions energy: -115.318 where: short stacking energy: -71.947 Base-Backbone interact. energy: -1.548 local terms energy: -129.919395 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -791.701135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.701135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.701135 (E_RNA) where: Base-Base interactions energy: -560.145 where: short stacking energy: -217.445 Base-Backbone interact. energy: 0.963 local terms energy: -232.519356 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -57.565 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: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -782.547358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.547358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.547358 (E_RNA) where: Base-Base interactions energy: -557.167 where: short stacking energy: -198.679 Base-Backbone interact. energy: 2.298 local terms energy: -227.678217 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -35.897 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: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -741.413947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.413947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.413947 (E_RNA) where: Base-Base interactions energy: -499.357 where: short stacking energy: -202.017 Base-Backbone interact. energy: -0.887 local terms energy: -241.169621 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -60.402 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: 330 Temperature: 1.050000 Total energy: -672.964958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.964958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.964958 (E_RNA) where: Base-Base interactions energy: -445.390 where: short stacking energy: -183.178 Base-Backbone interact. energy: -0.163 local terms energy: -227.412321 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -63.100 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: 330 Temperature: 1.100000 Total energy: -586.108474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.108474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.108474 (E_RNA) where: Base-Base interactions energy: -374.343 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.917 local terms energy: -210.848331 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -538.418299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.418299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.418299 (E_RNA) where: Base-Base interactions energy: -345.840 where: short stacking energy: -149.375 Base-Backbone interact. energy: 0.434 local terms energy: -193.012289 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -489.166105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.166105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.166105 (E_RNA) where: Base-Base interactions energy: -317.920 where: short stacking energy: -128.775 Base-Backbone interact. energy: -1.995 local terms energy: -169.250745 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -26.137 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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -394.370353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.370353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.370353 (E_RNA) where: Base-Base interactions energy: -239.084 where: short stacking energy: -94.366 Base-Backbone interact. energy: -0.808 local terms energy: -154.478368 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -347.748015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.748015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.748015 (E_RNA) where: Base-Base interactions energy: -197.747 where: short stacking energy: -96.199 Base-Backbone interact. energy: -0.857 local terms energy: -149.144076 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -248.628432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.628432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.628432 (E_RNA) where: Base-Base interactions energy: -116.272 where: short stacking energy: -64.316 Base-Backbone interact. energy: -0.685 local terms energy: -131.670724 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -769.943645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.943645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.943645 (E_RNA) where: Base-Base interactions energy: -539.054 where: short stacking energy: -209.177 Base-Backbone interact. energy: -1.969 local terms energy: -228.921004 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -57.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -763.001010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.001010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.001010 (E_RNA) where: Base-Base interactions energy: -532.054 where: short stacking energy: -207.202 Base-Backbone interact. energy: -1.475 local terms energy: -229.472085 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -767.733138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.733138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.733138 (E_RNA) where: Base-Base interactions energy: -544.751 where: short stacking energy: -204.153 Base-Backbone interact. energy: -1.238 local terms energy: -221.744785 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -661.825664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.825664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.825664 (E_RNA) where: Base-Base interactions energy: -454.177 where: short stacking energy: -182.055 Base-Backbone interact. energy: -1.732 local terms energy: -205.916674 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -587.939539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.939539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.939539 (E_RNA) where: Base-Base interactions energy: -383.645 where: short stacking energy: -155.619 Base-Backbone interact. energy: -1.111 local terms energy: -203.183110 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -25.724 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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -533.619538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.619538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.619538 (E_RNA) where: Base-Base interactions energy: -344.513 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.180 local terms energy: -188.926136 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -428.503345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.503345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.503345 (E_RNA) where: Base-Base interactions energy: -261.831 where: short stacking energy: -117.942 Base-Backbone interact. energy: 2.137 local terms energy: -168.808686 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -402.484450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.484450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.484450 (E_RNA) where: Base-Base interactions energy: -250.455 where: short stacking energy: -101.260 Base-Backbone interact. energy: -0.197 local terms energy: -151.831683 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -22.468 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: 331 Temperature: 1.300000 Total energy: -329.748747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.748747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.748747 (E_RNA) where: Base-Base interactions energy: -195.580 where: short stacking energy: -104.000 Base-Backbone interact. energy: -0.774 local terms energy: -133.394210 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -275.005343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.005343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.005343 (E_RNA) where: Base-Base interactions energy: -148.792 where: short stacking energy: -90.801 Base-Backbone interact. energy: -1.145 local terms energy: -125.068178 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -780.875180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.875180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.875180 (E_RNA) where: Base-Base interactions energy: -555.654 where: short stacking energy: -204.472 Base-Backbone interact. energy: -1.481 local terms energy: -223.739925 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -59.278 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: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -761.648001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.648001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.648001 (E_RNA) where: Base-Base interactions energy: -525.500 where: short stacking energy: -201.699 Base-Backbone interact. energy: 0.587 local terms energy: -236.734894 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -62.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -770.136775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.136775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.136775 (E_RNA) where: Base-Base interactions energy: -567.109 where: short stacking energy: -204.481 Base-Backbone interact. energy: -0.578 local terms energy: -202.450362 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -666.439244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.439244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.439244 (E_RNA) where: Base-Base interactions energy: -458.094 where: short stacking energy: -185.940 Base-Backbone interact. energy: 0.849 local terms energy: -209.194564 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -598.098844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.098844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.098844 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.467 local terms energy: -188.852022 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -574.163669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.163669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.163669 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.315 local terms energy: -194.114444 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -407.153832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.153832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.153832 (E_RNA) where: Base-Base interactions energy: -245.868 where: short stacking energy: -112.812 Base-Backbone interact. energy: -1.774 local terms energy: -159.511608 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -393.357360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.357360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.357360 (E_RNA) where: Base-Base interactions energy: -237.748 where: short stacking energy: -105.032 Base-Backbone interact. energy: 3.422 local terms energy: -159.031962 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -348.043873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.043873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.043873 (E_RNA) where: Base-Base interactions energy: -205.324 where: short stacking energy: -104.581 Base-Backbone interact. energy: -1.978 local terms energy: -140.742109 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -9.744 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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -275.610341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.610341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.610341 (E_RNA) where: Base-Base interactions energy: -133.943 where: short stacking energy: -74.724 Base-Backbone interact. energy: 0.269 local terms energy: -141.935860 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: 1.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -770.502309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.502309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.502309 (E_RNA) where: Base-Base interactions energy: -554.887 where: short stacking energy: -197.902 Base-Backbone interact. energy: 1.478 local terms energy: -217.093462 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -779.176329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.176329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.176329 (E_RNA) where: Base-Base interactions energy: -566.496 where: short stacking energy: -192.840 Base-Backbone interact. energy: 3.701 local terms energy: -216.382066 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -53.139 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: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -746.191571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.191571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.191571 (E_RNA) where: Base-Base interactions energy: -505.503 where: short stacking energy: -205.313 Base-Backbone interact. energy: -0.657 local terms energy: -240.031473 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -64.950 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: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -648.509636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.509636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.509636 (E_RNA) where: Base-Base interactions energy: -435.396 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.235 local terms energy: -212.878328 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -601.124283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.124283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.124283 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -169.895 Base-Backbone interact. energy: -1.131 local terms energy: -194.052842 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -42.320 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: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -544.552471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.552471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.552471 (E_RNA) where: Base-Base interactions energy: -347.433 where: short stacking energy: -158.109 Base-Backbone interact. energy: 0.588 local terms energy: -197.706973 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -38.712 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: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -413.854512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.854512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.854512 (E_RNA) where: Base-Base interactions energy: -262.073 where: short stacking energy: -111.361 Base-Backbone interact. energy: 0.075 local terms energy: -151.856814 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -12.197 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: 333 Temperature: 1.250000 Total energy: -363.227671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.227671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.227671 (E_RNA) where: Base-Base interactions energy: -214.712 where: short stacking energy: -104.538 Base-Backbone interact. energy: -1.271 local terms energy: -147.244201 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -365.974259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.974259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.974259 (E_RNA) where: Base-Base interactions energy: -229.422 where: short stacking energy: -100.887 Base-Backbone interact. energy: -0.962 local terms energy: -135.589947 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -12.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -290.722561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.722561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.722561 (E_RNA) where: Base-Base interactions energy: -152.103 where: short stacking energy: -89.886 Base-Backbone interact. energy: -0.244 local terms energy: -138.375231 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: 0.011 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: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -777.138152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.138152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.138152 (E_RNA) where: Base-Base interactions energy: -543.853 where: short stacking energy: -196.288 Base-Backbone interact. energy: -1.666 local terms energy: -231.619653 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -56.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -787.767566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.767566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.767566 (E_RNA) where: Base-Base interactions energy: -566.624 where: short stacking energy: -202.760 Base-Backbone interact. energy: -1.535 local terms energy: -219.608995 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -57.328 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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -752.112756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.112756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.112756 (E_RNA) where: Base-Base interactions energy: -530.724 where: short stacking energy: -203.377 Base-Backbone interact. energy: -0.596 local terms energy: -220.792849 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -67.068 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -666.248380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.248380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.248380 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -191.591 Base-Backbone interact. energy: -0.485 local terms energy: -226.139335 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -53.246 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: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -631.014204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.014204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.014204 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -174.983 Base-Backbone interact. energy: 0.203 local terms energy: -206.477938 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -528.248343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.248343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.248343 (E_RNA) where: Base-Base interactions energy: -341.688 where: short stacking energy: -143.376 Base-Backbone interact. energy: -0.898 local terms energy: -185.661632 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -32.823 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -395.697500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.697500 (E_RNA) where: Base-Base interactions energy: -238.902 where: short stacking energy: -114.789 Base-Backbone interact. energy: 1.648 local terms energy: -158.443767 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -437.867144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.867144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.867144 (E_RNA) where: Base-Base interactions energy: -256.228 where: short stacking energy: -121.707 Base-Backbone interact. energy: 0.905 local terms energy: -182.543649 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -371.388369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.388369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.388369 (E_RNA) where: Base-Base interactions energy: -225.377 where: short stacking energy: -99.419 Base-Backbone interact. energy: -2.681 local terms energy: -143.330671 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -7.906 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: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -289.637016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.637016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.637016 (E_RNA) where: Base-Base interactions energy: -134.187 where: short stacking energy: -72.049 Base-Backbone interact. energy: -2.380 local terms energy: -153.070411 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -17.046 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: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -764.461722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.461722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.461722 (E_RNA) where: Base-Base interactions energy: -547.331 where: short stacking energy: -210.257 Base-Backbone interact. energy: -0.895 local terms energy: -216.235495 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -788.787267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.787267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.787267 (E_RNA) where: Base-Base interactions energy: -553.404 where: short stacking energy: -200.725 Base-Backbone interact. energy: -1.223 local terms energy: -234.160213 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -56.993 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: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -762.139805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.139805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.139805 (E_RNA) where: Base-Base interactions energy: -526.596 where: short stacking energy: -212.900 Base-Backbone interact. energy: -1.170 local terms energy: -234.373195 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -64.595 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: 335 Temperature: 1.050000 Total energy: -691.631135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.631135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.631135 (E_RNA) where: Base-Base interactions energy: -461.194 where: short stacking energy: -179.160 Base-Backbone interact. energy: -2.478 local terms energy: -227.959518 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -54.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -646.013918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.013918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.013918 (E_RNA) where: Base-Base interactions energy: -437.295 where: short stacking energy: -177.099 Base-Backbone interact. energy: -0.968 local terms energy: -207.750970 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -567.846024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.846024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.846024 (E_RNA) where: Base-Base interactions energy: -390.775 where: short stacking energy: -178.358 Base-Backbone interact. energy: 0.726 local terms energy: -177.796767 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -47.604 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: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -414.528397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.528397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.528397 (E_RNA) where: Base-Base interactions energy: -262.528 where: short stacking energy: -107.242 Base-Backbone interact. energy: -2.649 local terms energy: -149.351757 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -10.559 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: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -420.681730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.681730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.681730 (E_RNA) where: Base-Base interactions energy: -258.256 where: short stacking energy: -125.388 Base-Backbone interact. energy: -0.196 local terms energy: -162.229981 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -388.540228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.540228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.540228 (E_RNA) where: Base-Base interactions energy: -227.162 where: short stacking energy: -100.150 Base-Backbone interact. energy: -0.838 local terms energy: -160.540662 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -286.995763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.995763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.995763 (E_RNA) where: Base-Base interactions energy: -149.687 where: short stacking energy: -83.649 Base-Backbone interact. energy: 0.175 local terms energy: -137.483193 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -790.729519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.729519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.729519 (E_RNA) where: Base-Base interactions energy: -559.739 where: short stacking energy: -204.070 Base-Backbone interact. energy: -1.795 local terms energy: -229.195483 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -759.412726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.412726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.412726 (E_RNA) where: Base-Base interactions energy: -540.998 where: short stacking energy: -191.387 Base-Backbone interact. energy: 0.598 local terms energy: -219.013448 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -764.098367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.098367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.098367 (E_RNA) where: Base-Base interactions energy: -533.746 where: short stacking energy: -208.258 Base-Backbone interact. energy: -1.765 local terms energy: -228.587834 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -66.786 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: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -698.104394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.104394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.104394 (E_RNA) where: Base-Base interactions energy: -485.248 where: short stacking energy: -181.648 Base-Backbone interact. energy: -0.873 local terms energy: -211.983256 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -60.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -637.829298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.829298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.829298 (E_RNA) where: Base-Base interactions energy: -441.677 where: short stacking energy: -173.677 Base-Backbone interact. energy: -1.152 local terms energy: -195.000176 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -577.626080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.626080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.626080 (E_RNA) where: Base-Base interactions energy: -380.254 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.969 local terms energy: -196.402933 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -426.349039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.349039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.349039 (E_RNA) where: Base-Base interactions energy: -257.389 where: short stacking energy: -133.126 Base-Backbone interact. energy: 1.735 local terms energy: -170.695471 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -380.494029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.494029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.494029 (E_RNA) where: Base-Base interactions energy: -229.585 where: short stacking energy: -102.955 Base-Backbone interact. energy: -0.234 local terms energy: -150.674643 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -371.932629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.932629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.932629 (E_RNA) where: Base-Base interactions energy: -233.766 where: short stacking energy: -98.312 Base-Backbone interact. energy: 0.946 local terms energy: -139.111937 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -17.408 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: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -297.273173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.273173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.273173 (E_RNA) where: Base-Base interactions energy: -160.839 where: short stacking energy: -93.475 Base-Backbone interact. energy: -0.791 local terms energy: -135.643841 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -10.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -796.468516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.468516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.468516 (E_RNA) where: Base-Base interactions energy: -567.078 where: short stacking energy: -208.246 Base-Backbone interact. energy: -2.488 local terms energy: -226.901864 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -55.893 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -751.750170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.750170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.750170 (E_RNA) where: Base-Base interactions energy: -538.197 where: short stacking energy: -195.812 Base-Backbone interact. energy: -1.982 local terms energy: -211.570922 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -53.971 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: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -765.528759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.528759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.528759 (E_RNA) where: Base-Base interactions energy: -534.789 where: short stacking energy: -199.117 Base-Backbone interact. energy: 0.834 local terms energy: -231.574250 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -64.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -671.972274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.972274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.972274 (E_RNA) where: Base-Base interactions energy: -459.712 where: short stacking energy: -180.935 Base-Backbone interact. energy: 0.281 local terms energy: -212.541232 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -56.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -636.361450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.361450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.361450 (E_RNA) where: Base-Base interactions energy: -412.442 where: short stacking energy: -172.741 Base-Backbone interact. energy: -1.749 local terms energy: -222.170134 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -530.700895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.700895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.700895 (E_RNA) where: Base-Base interactions energy: -344.420 where: short stacking energy: -149.418 Base-Backbone interact. energy: -0.482 local terms energy: -185.799393 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -38.915 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: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -404.549607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.549607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.549607 (E_RNA) where: Base-Base interactions energy: -244.153 where: short stacking energy: -111.460 Base-Backbone interact. energy: -3.222 local terms energy: -157.174625 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -379.318038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.318038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.318038 (E_RNA) where: Base-Base interactions energy: -235.505 where: short stacking energy: -127.909 Base-Backbone interact. energy: 1.723 local terms energy: -145.536022 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -21.736 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: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -376.765513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.765513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.765513 (E_RNA) where: Base-Base interactions energy: -217.698 where: short stacking energy: -103.586 Base-Backbone interact. energy: -0.104 local terms energy: -158.962762 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -12.789 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: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -264.929646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.929646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.929646 (E_RNA) where: Base-Base interactions energy: -133.673 where: short stacking energy: -77.776 Base-Backbone interact. energy: -0.814 local terms energy: -130.442382 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -805.439367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.439367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.439367 (E_RNA) where: Base-Base interactions energy: -571.690 where: short stacking energy: -215.607 Base-Backbone interact. energy: -0.498 local terms energy: -233.251014 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -762.591517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.591517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.591517 (E_RNA) where: Base-Base interactions energy: -527.902 where: short stacking energy: -201.938 Base-Backbone interact. energy: -1.657 local terms energy: -233.032530 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -58.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -764.870555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.870555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.870555 (E_RNA) where: Base-Base interactions energy: -529.299 where: short stacking energy: -205.482 Base-Backbone interact. energy: -2.062 local terms energy: -233.509765 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -62.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -687.358446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.358446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.358446 (E_RNA) where: Base-Base interactions energy: -472.030 where: short stacking energy: -201.022 Base-Backbone interact. energy: 0.025 local terms energy: -215.352990 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -60.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -650.069353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.069353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.069353 (E_RNA) where: Base-Base interactions energy: -453.940 where: short stacking energy: -176.077 Base-Backbone interact. energy: -1.515 local terms energy: -194.614148 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -48.781 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: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -568.260132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.260132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.260132 (E_RNA) where: Base-Base interactions energy: -356.003 where: short stacking energy: -153.314 Base-Backbone interact. energy: -0.849 local terms energy: -211.408035 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -408.602465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.602465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.602465 (E_RNA) where: Base-Base interactions energy: -267.311 where: short stacking energy: -99.131 Base-Backbone interact. energy: 0.411 local terms energy: -141.702192 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -404.711770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.711770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.711770 (E_RNA) where: Base-Base interactions energy: -236.672 where: short stacking energy: -113.350 Base-Backbone interact. energy: -1.189 local terms energy: -166.851007 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -357.008191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.008191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.008191 (E_RNA) where: Base-Base interactions energy: -213.858 where: short stacking energy: -92.820 Base-Backbone interact. energy: 3.497 local terms energy: -146.646916 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -12.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -284.310591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.310591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.310591 (E_RNA) where: Base-Base interactions energy: -129.904 where: short stacking energy: -78.453 Base-Backbone interact. energy: -1.866 local terms energy: -152.540075 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -801.452975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.452975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.452975 (E_RNA) where: Base-Base interactions energy: -574.565 where: short stacking energy: -206.286 Base-Backbone interact. energy: -2.545 local terms energy: -224.342254 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -57.979 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: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -748.888929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.888929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.888929 (E_RNA) where: Base-Base interactions energy: -523.964 where: short stacking energy: -194.854 Base-Backbone interact. energy: -1.342 local terms energy: -223.582702 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -60.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -755.397138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.397138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.397138 (E_RNA) where: Base-Base interactions energy: -538.354 where: short stacking energy: -212.502 Base-Backbone interact. energy: -0.389 local terms energy: -216.653842 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -64.024 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: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -683.524114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.524114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.524114 (E_RNA) where: Base-Base interactions energy: -469.105 where: short stacking energy: -183.700 Base-Backbone interact. energy: -1.840 local terms energy: -212.579392 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -53.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -651.948906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.948906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.948906 (E_RNA) where: Base-Base interactions energy: -449.862 where: short stacking energy: -186.864 Base-Backbone interact. energy: 0.358 local terms energy: -202.445320 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -53.763 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: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -592.598734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.598734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.598734 (E_RNA) where: Base-Base interactions energy: -395.794 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.972 local terms energy: -195.832770 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -446.866008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.866008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.866008 (E_RNA) where: Base-Base interactions energy: -268.784 where: short stacking energy: -128.208 Base-Backbone interact. energy: -1.872 local terms energy: -176.210326 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -400.244103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.244103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.244103 (E_RNA) where: Base-Base interactions energy: -267.509 where: short stacking energy: -106.808 Base-Backbone interact. energy: 0.816 local terms energy: -133.550685 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -10.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -407.666106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.666106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.666106 (E_RNA) where: Base-Base interactions energy: -240.538 where: short stacking energy: -100.847 Base-Backbone interact. energy: -2.348 local terms energy: -164.779319 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -286.331780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.331780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.331780 (E_RNA) where: Base-Base interactions energy: -150.228 where: short stacking energy: -80.370 Base-Backbone interact. energy: 0.692 local terms energy: -136.795699 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -796.353481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.353481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.353481 (E_RNA) where: Base-Base interactions energy: -573.861 where: short stacking energy: -196.126 Base-Backbone interact. energy: -0.439 local terms energy: -222.053527 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -52.997 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: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -783.597810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.597810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.597810 (E_RNA) where: Base-Base interactions energy: -564.540 where: short stacking energy: -205.055 Base-Backbone interact. energy: -1.091 local terms energy: -217.966513 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -751.307910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.307910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.307910 (E_RNA) where: Base-Base interactions energy: -530.638 where: short stacking energy: -206.077 Base-Backbone interact. energy: -1.064 local terms energy: -219.605099 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -61.028 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: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -685.419189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.419189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.419189 (E_RNA) where: Base-Base interactions energy: -475.814 where: short stacking energy: -193.805 Base-Backbone interact. energy: -0.170 local terms energy: -209.434961 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -54.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -652.678119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.678119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.678119 (E_RNA) where: Base-Base interactions energy: -450.814 where: short stacking energy: -188.315 Base-Backbone interact. energy: 0.059 local terms energy: -201.923003 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -53.209 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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -605.369131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.369131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.369131 (E_RNA) where: Base-Base interactions energy: -399.640 where: short stacking energy: -175.741 Base-Backbone interact. energy: -1.305 local terms energy: -204.424848 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -44.412 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: 340 Temperature: 1.200000 Total energy: -428.322064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.322064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.322064 (E_RNA) where: Base-Base interactions energy: -265.669 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.842 local terms energy: -161.811404 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -415.042225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.042225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.042225 (E_RNA) where: Base-Base interactions energy: -257.583 where: short stacking energy: -126.414 Base-Backbone interact. energy: 1.841 local terms energy: -159.300211 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -389.556857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.556857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.556857 (E_RNA) where: Base-Base interactions energy: -247.799 where: short stacking energy: -106.998 Base-Backbone interact. energy: -0.415 local terms energy: -141.343156 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -294.769758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.769758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.769758 (E_RNA) where: Base-Base interactions energy: -164.891 where: short stacking energy: -86.417 Base-Backbone interact. energy: -0.311 local terms energy: -129.567527 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -793.651863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.651863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.651863 (E_RNA) where: Base-Base interactions energy: -568.475 where: short stacking energy: -204.222 Base-Backbone interact. energy: 2.164 local terms energy: -227.341027 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -781.722208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.722208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.722208 (E_RNA) where: Base-Base interactions energy: -544.479 where: short stacking energy: -206.075 Base-Backbone interact. energy: -0.554 local terms energy: -236.689056 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -65.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -761.812559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.812559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.812559 (E_RNA) where: Base-Base interactions energy: -541.303 where: short stacking energy: -192.091 Base-Backbone interact. energy: -1.279 local terms energy: -219.231286 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -649.107580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.107580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.107580 (E_RNA) where: Base-Base interactions energy: -459.386 where: short stacking energy: -179.579 Base-Backbone interact. energy: -1.416 local terms energy: -188.306056 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -41.238 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: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -669.310245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.310245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.310245 (E_RNA) where: Base-Base interactions energy: -460.791 where: short stacking energy: -184.449 Base-Backbone interact. energy: -1.183 local terms energy: -207.336044 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -558.258246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.258246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.258246 (E_RNA) where: Base-Base interactions energy: -361.400 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.216 local terms energy: -196.642491 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -412.350281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.350281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.350281 (E_RNA) where: Base-Base interactions energy: -260.255 where: short stacking energy: -113.300 Base-Backbone interact. energy: 1.053 local terms energy: -153.147651 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -441.940894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.940894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.940894 (E_RNA) where: Base-Base interactions energy: -281.800 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.355 local terms energy: -159.785292 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -28.124 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: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -386.450749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.450749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.450749 (E_RNA) where: Base-Base interactions energy: -222.090 where: short stacking energy: -107.939 Base-Backbone interact. energy: -0.144 local terms energy: -164.216510 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -14.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -288.196427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.196427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.196427 (E_RNA) where: Base-Base interactions energy: -140.964 where: short stacking energy: -64.842 Base-Backbone interact. energy: -1.852 local terms energy: -145.380691 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -780.492486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.492486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.492486 (E_RNA) where: Base-Base interactions energy: -552.190 where: short stacking energy: -213.290 Base-Backbone interact. energy: -0.788 local terms energy: -227.514350 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -789.046773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.046773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.046773 (E_RNA) where: Base-Base interactions energy: -562.677 where: short stacking energy: -190.591 Base-Backbone interact. energy: -1.283 local terms energy: -225.086909 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -37.125 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: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -754.416540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.416540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.416540 (E_RNA) where: Base-Base interactions energy: -534.984 where: short stacking energy: -203.507 Base-Backbone interact. energy: -2.743 local terms energy: -216.690411 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -53.579 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: 342 Temperature: 1.050000 Total energy: -614.645307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.645307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.645307 (E_RNA) where: Base-Base interactions energy: -414.183 where: short stacking energy: -168.369 Base-Backbone interact. energy: -2.569 local terms energy: -197.893515 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -666.533178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.533178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.533178 (E_RNA) where: Base-Base interactions energy: -472.690 where: short stacking energy: -179.438 Base-Backbone interact. energy: -0.856 local terms energy: -192.987157 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -563.003228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.003228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.003228 (E_RNA) where: Base-Base interactions energy: -377.961 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.605 local terms energy: -184.436873 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -432.854628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.854628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.854628 (E_RNA) where: Base-Base interactions energy: -265.373 where: short stacking energy: -114.212 Base-Backbone interact. energy: -0.894 local terms energy: -166.587923 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -410.468384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.468384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.468384 (E_RNA) where: Base-Base interactions energy: -252.746 where: short stacking energy: -115.574 Base-Backbone interact. energy: -0.468 local terms energy: -157.254477 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -24.480 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: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -361.147100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.147100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.147100 (E_RNA) where: Base-Base interactions energy: -208.950 where: short stacking energy: -104.926 Base-Backbone interact. energy: 0.091 local terms energy: -152.288105 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -263.745478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.745478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.745478 (E_RNA) where: Base-Base interactions energy: -144.270 where: short stacking energy: -75.212 Base-Backbone interact. energy: -0.817 local terms energy: -118.658438 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -785.782213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.782213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.782213 (E_RNA) where: Base-Base interactions energy: -550.476 where: short stacking energy: -216.835 Base-Backbone interact. energy: -0.746 local terms energy: -234.560599 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -63.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -784.607898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.607898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.607898 (E_RNA) where: Base-Base interactions energy: -560.787 where: short stacking energy: -196.489 Base-Backbone interact. energy: 0.933 local terms energy: -224.754543 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -56.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -735.224158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.224158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.224158 (E_RNA) where: Base-Base interactions energy: -517.638 where: short stacking energy: -185.921 Base-Backbone interact. energy: -2.070 local terms energy: -215.516108 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -25.539 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: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -590.747224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.747224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.747224 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -179.396 Base-Backbone interact. energy: 0.669 local terms energy: -184.437478 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -653.176618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.176618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.176618 (E_RNA) where: Base-Base interactions energy: -442.959 where: short stacking energy: -185.378 Base-Backbone interact. energy: -1.693 local terms energy: -208.525196 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -53.159 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: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -555.381462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.381462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.381462 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.296 local terms energy: -171.002177 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -432.071610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.071610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.071610 (E_RNA) where: Base-Base interactions energy: -265.721 where: short stacking energy: -130.773 Base-Backbone interact. energy: -0.271 local terms energy: -166.079325 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -26.208 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -408.700653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.700653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.700653 (E_RNA) where: Base-Base interactions energy: -248.928 where: short stacking energy: -110.992 Base-Backbone interact. energy: -0.677 local terms energy: -159.095925 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -11.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -319.986235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.986235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.986235 (E_RNA) where: Base-Base interactions energy: -162.205 where: short stacking energy: -91.558 Base-Backbone interact. energy: -1.318 local terms energy: -156.463256 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -12.555 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: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -280.027942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.027942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.027942 (E_RNA) where: Base-Base interactions energy: -152.479 where: short stacking energy: -75.393 Base-Backbone interact. energy: -1.014 local terms energy: -126.534718 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -781.335695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.335695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.335695 (E_RNA) where: Base-Base interactions energy: -539.465 where: short stacking energy: -211.578 Base-Backbone interact. energy: -0.296 local terms energy: -241.574661 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -780.682962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.682962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.682962 (E_RNA) where: Base-Base interactions energy: -560.976 where: short stacking energy: -190.891 Base-Backbone interact. energy: -0.116 local terms energy: -219.590730 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -53.842 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: 344 Temperature: 1.000000 Total energy: -738.839035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.839035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.839035 (E_RNA) where: Base-Base interactions energy: -524.105 where: short stacking energy: -194.442 Base-Backbone interact. energy: -0.606 local terms energy: -214.127926 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -54.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -619.400619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.400619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.400619 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -175.432 Base-Backbone interact. energy: 2.163 local terms energy: -214.271286 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -52.974 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: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -658.191583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.191583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.191583 (E_RNA) where: Base-Base interactions energy: -441.235 where: short stacking energy: -192.939 Base-Backbone interact. energy: -0.606 local terms energy: -216.350115 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -57.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -565.569467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.569467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.569467 (E_RNA) where: Base-Base interactions energy: -367.952 where: short stacking energy: -162.409 Base-Backbone interact. energy: -1.421 local terms energy: -196.196579 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -391.377026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.377026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.377026 (E_RNA) where: Base-Base interactions energy: -258.476 where: short stacking energy: -102.635 Base-Backbone interact. energy: -0.811 local terms energy: -132.090114 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -411.442812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.442812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.442812 (E_RNA) where: Base-Base interactions energy: -264.156 where: short stacking energy: -113.414 Base-Backbone interact. energy: -0.266 local terms energy: -147.020758 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.541 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: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -289.599159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.599159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.599159 (E_RNA) where: Base-Base interactions energy: -157.161 where: short stacking energy: -85.559 Base-Backbone interact. energy: -0.656 local terms energy: -131.782135 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -16.908 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -303.002677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.002677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.002677 (E_RNA) where: Base-Base interactions energy: -160.152 where: short stacking energy: -83.793 Base-Backbone interact. energy: 1.939 local terms energy: -144.790076 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -774.880700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.880700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.880700 (E_RNA) where: Base-Base interactions energy: -539.186 where: short stacking energy: -207.549 Base-Backbone interact. energy: -0.822 local terms energy: -234.872688 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -61.664 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: 345 Temperature: 0.950000 Total energy: -795.028924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.028924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.028924 (E_RNA) where: Base-Base interactions energy: -570.247 where: short stacking energy: -200.845 Base-Backbone interact. energy: -0.493 local terms energy: -224.289769 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -52.954 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: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -750.805826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.805826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.805826 (E_RNA) where: Base-Base interactions energy: -537.982 where: short stacking energy: -195.265 Base-Backbone interact. energy: -3.382 local terms energy: -209.441333 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -32.783 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: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -658.796632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.796632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.796632 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -180.224 Base-Backbone interact. energy: 0.133 local terms energy: -227.689120 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -634.460419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.460419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.460419 (E_RNA) where: Base-Base interactions energy: -422.440 where: short stacking energy: -179.872 Base-Backbone interact. energy: -1.576 local terms energy: -210.444391 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -524.680792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.680792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.680792 (E_RNA) where: Base-Base interactions energy: -344.233 where: short stacking energy: -150.881 Base-Backbone interact. energy: -1.035 local terms energy: -179.412962 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -405.303365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.303365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.303365 (E_RNA) where: Base-Base interactions energy: -248.246 where: short stacking energy: -119.441 Base-Backbone interact. energy: -1.464 local terms energy: -155.592620 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -19.487 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: 345 Temperature: 1.250000 Total energy: -406.776945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.776945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.776945 (E_RNA) where: Base-Base interactions energy: -256.685 where: short stacking energy: -127.186 Base-Backbone interact. energy: -0.518 local terms energy: -149.573706 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -299.291476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.291476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.291476 (E_RNA) where: Base-Base interactions energy: -159.063 where: short stacking energy: -72.997 Base-Backbone interact. energy: -0.493 local terms energy: -139.734637 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -9.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -299.450803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.450803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.450803 (E_RNA) where: Base-Base interactions energy: -152.030 where: short stacking energy: -98.498 Base-Backbone interact. energy: -0.827 local terms energy: -146.594109 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -19.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -804.953828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.953828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.953828 (E_RNA) where: Base-Base interactions energy: -564.925 where: short stacking energy: -198.601 Base-Backbone interact. energy: 3.233 local terms energy: -243.262706 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -57.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -766.025820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.025820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.025820 (E_RNA) where: Base-Base interactions energy: -532.609 where: short stacking energy: -204.937 Base-Backbone interact. energy: -0.650 local terms energy: -232.766966 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -35.011 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: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -732.663605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.663605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.663605 (E_RNA) where: Base-Base interactions energy: -516.339 where: short stacking energy: -195.821 Base-Backbone interact. energy: -0.861 local terms energy: -215.463990 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -637.460106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.460106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.460106 (E_RNA) where: Base-Base interactions energy: -421.751 where: short stacking energy: -185.457 Base-Backbone interact. energy: -0.944 local terms energy: -214.764971 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -53.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -627.565841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.565841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.565841 (E_RNA) where: Base-Base interactions energy: -408.628 where: short stacking energy: -162.520 Base-Backbone interact. energy: 0.595 local terms energy: -219.533044 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -45.272 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: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -507.293378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.293378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.293378 (E_RNA) where: Base-Base interactions energy: -317.934 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.614 local terms energy: -188.744804 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -38.755 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -440.087618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.087618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.087618 (E_RNA) where: Base-Base interactions energy: -279.006 where: short stacking energy: -131.168 Base-Backbone interact. energy: 0.868 local terms energy: -161.950085 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -402.411625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.411625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.411625 (E_RNA) where: Base-Base interactions energy: -251.199 where: short stacking energy: -120.983 Base-Backbone interact. energy: -1.068 local terms energy: -150.144362 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -350.000669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.000669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.000669 (E_RNA) where: Base-Base interactions energy: -212.323 where: short stacking energy: -87.022 Base-Backbone interact. energy: -1.351 local terms energy: -136.326237 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -9.795 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: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -305.683590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.683590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.683590 (E_RNA) where: Base-Base interactions energy: -187.373 where: short stacking energy: -101.560 Base-Backbone interact. energy: -1.265 local terms energy: -117.044884 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -805.184359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.184359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.184359 (E_RNA) where: Base-Base interactions energy: -573.940 where: short stacking energy: -204.254 Base-Backbone interact. energy: -1.209 local terms energy: -230.035183 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -58.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -781.692044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.692044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.692044 (E_RNA) where: Base-Base interactions energy: -546.690 where: short stacking energy: -215.502 Base-Backbone interact. energy: -0.491 local terms energy: -234.510649 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -66.591 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: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -749.704246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.704246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.704246 (E_RNA) where: Base-Base interactions energy: -519.262 where: short stacking energy: -188.042 Base-Backbone interact. energy: -1.454 local terms energy: -228.988356 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -667.430464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.430464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.430464 (E_RNA) where: Base-Base interactions energy: -460.024 where: short stacking energy: -193.180 Base-Backbone interact. energy: -0.669 local terms energy: -206.737971 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -54.570 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: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -600.381176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.381176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.381176 (E_RNA) where: Base-Base interactions energy: -395.370 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.251 local terms energy: -204.760405 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -501.144951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.144951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.144951 (E_RNA) where: Base-Base interactions energy: -315.207 where: short stacking energy: -147.299 Base-Backbone interact. energy: -1.179 local terms energy: -184.759650 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -401.630222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.630222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.630222 (E_RNA) where: Base-Base interactions energy: -240.289 where: short stacking energy: -117.734 Base-Backbone interact. energy: 3.053 local terms energy: -164.394032 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -424.892439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.892439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.892439 (E_RNA) where: Base-Base interactions energy: -271.134 where: short stacking energy: -119.858 Base-Backbone interact. energy: -1.741 local terms energy: -152.016937 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -20.113 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: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -355.892887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.892887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.892887 (E_RNA) where: Base-Base interactions energy: -223.043 where: short stacking energy: -105.225 Base-Backbone interact. energy: -0.608 local terms energy: -132.242039 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -277.916996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.916996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.916996 (E_RNA) where: Base-Base interactions energy: -139.886 where: short stacking energy: -81.898 Base-Backbone interact. energy: -0.571 local terms energy: -137.460497 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -805.559400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.559400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.559400 (E_RNA) where: Base-Base interactions energy: -568.563 where: short stacking energy: -208.436 Base-Backbone interact. energy: -0.833 local terms energy: -236.163419 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -57.418 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: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -790.979460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.979460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.979460 (E_RNA) where: Base-Base interactions energy: -559.743 where: short stacking energy: -216.491 Base-Backbone interact. energy: -0.881 local terms energy: -230.355848 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -751.779964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.779964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.779964 (E_RNA) where: Base-Base interactions energy: -533.947 where: short stacking energy: -194.480 Base-Backbone interact. energy: 1.548 local terms energy: -219.380503 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -668.130243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.130243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.130243 (E_RNA) where: Base-Base interactions energy: -439.450 where: short stacking energy: -180.282 Base-Backbone interact. energy: -0.289 local terms energy: -228.391655 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -52.282 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: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -615.170214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.170214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.170214 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.811 local terms energy: -203.783986 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -522.119061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.119061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.119061 (E_RNA) where: Base-Base interactions energy: -338.814 where: short stacking energy: -146.766 Base-Backbone interact. energy: -0.749 local terms energy: -182.555659 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -30.054 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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -430.162569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.162569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.162569 (E_RNA) where: Base-Base interactions energy: -273.119 where: short stacking energy: -101.652 Base-Backbone interact. energy: 0.998 local terms energy: -158.041148 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -415.913244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.913244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.913244 (E_RNA) where: Base-Base interactions energy: -253.503 where: short stacking energy: -108.180 Base-Backbone interact. energy: 2.075 local terms energy: -164.484667 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -370.884115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.884115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.884115 (E_RNA) where: Base-Base interactions energy: -231.590 where: short stacking energy: -105.258 Base-Backbone interact. energy: -2.234 local terms energy: -137.059671 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -266.773540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.773540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.773540 (E_RNA) where: Base-Base interactions energy: -143.155 where: short stacking energy: -81.958 Base-Backbone interact. energy: -0.475 local terms energy: -123.143797 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -793.060584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.060584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.060584 (E_RNA) where: Base-Base interactions energy: -565.646 where: short stacking energy: -197.149 Base-Backbone interact. energy: 1.968 local terms energy: -229.382625 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -32.197 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: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -770.237562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.237562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.237562 (E_RNA) where: Base-Base interactions energy: -530.109 where: short stacking energy: -209.155 Base-Backbone interact. energy: 0.607 local terms energy: -240.735853 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -63.948 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: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -738.734464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.734464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.734464 (E_RNA) where: Base-Base interactions energy: -529.957 where: short stacking energy: -201.582 Base-Backbone interact. energy: -0.212 local terms energy: -208.565043 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -654.822598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.822598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.822598 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -192.491 Base-Backbone interact. energy: -1.724 local terms energy: -220.140038 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -54.291 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: 349 Temperature: 1.100000 Total energy: -645.543740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.543740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.543740 (E_RNA) where: Base-Base interactions energy: -438.720 where: short stacking energy: -186.907 Base-Backbone interact. energy: -0.881 local terms energy: -205.942773 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -442.118385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.118385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.118385 (E_RNA) where: Base-Base interactions energy: -254.023 where: short stacking energy: -121.134 Base-Backbone interact. energy: -0.881 local terms energy: -187.214317 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -461.969226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.969226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.969226 (E_RNA) where: Base-Base interactions energy: -300.648 where: short stacking energy: -132.318 Base-Backbone interact. energy: -2.382 local terms energy: -158.938656 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -410.587022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.587022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.587022 (E_RNA) where: Base-Base interactions energy: -267.825 where: short stacking energy: -98.823 Base-Backbone interact. energy: 1.109 local terms energy: -143.870598 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -384.707590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.707590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.707590 (E_RNA) where: Base-Base interactions energy: -259.387 where: short stacking energy: -105.978 Base-Backbone interact. energy: 1.496 local terms energy: -126.815906 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -9.184 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: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -326.808353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.808353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.808353 (E_RNA) where: Base-Base interactions energy: -199.481 where: short stacking energy: -73.803 Base-Backbone interact. energy: -2.643 local terms energy: -124.684521 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -4.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -786.671733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.671733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.671733 (E_RNA) where: Base-Base interactions energy: -540.466 where: short stacking energy: -214.970 Base-Backbone interact. energy: -0.689 local terms energy: -245.516090 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -35.692 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: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -779.309465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.309465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.309465 (E_RNA) where: Base-Base interactions energy: -550.757 where: short stacking energy: -196.506 Base-Backbone interact. energy: -0.490 local terms energy: -228.062872 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -737.489878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.489878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.489878 (E_RNA) where: Base-Base interactions energy: -528.515 where: short stacking energy: -188.292 Base-Backbone interact. energy: 0.198 local terms energy: -209.172791 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -629.880529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.880529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.880529 (E_RNA) where: Base-Base interactions energy: -427.599 where: short stacking energy: -189.972 Base-Backbone interact. energy: 1.461 local terms energy: -203.742482 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -57.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -583.272025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.272025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.272025 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -152.839 Base-Backbone interact. energy: -1.772 local terms energy: -194.651120 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -40.156 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: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -431.322284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.322284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.322284 (E_RNA) where: Base-Base interactions energy: -268.912 where: short stacking energy: -127.870 Base-Backbone interact. energy: 1.689 local terms energy: -164.098743 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -472.383741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.383741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.383741 (E_RNA) where: Base-Base interactions energy: -299.884 where: short stacking energy: -127.800 Base-Backbone interact. energy: -1.319 local terms energy: -171.180685 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -366.484299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.484299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.484299 (E_RNA) where: Base-Base interactions energy: -219.528 where: short stacking energy: -97.292 Base-Backbone interact. energy: -0.813 local terms energy: -146.143447 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -11.222 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: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -447.861450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.861450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.861450 (E_RNA) where: Base-Base interactions energy: -272.118 where: short stacking energy: -131.685 Base-Backbone interact. energy: -0.830 local terms energy: -174.913618 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -26.040 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: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -328.219244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.219244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.219244 (E_RNA) where: Base-Base interactions energy: -183.771 where: short stacking energy: -77.703 Base-Backbone interact. energy: -1.129 local terms energy: -143.319501 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -2.573 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: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -796.902726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.902726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.902726 (E_RNA) where: Base-Base interactions energy: -560.713 where: short stacking energy: -212.888 Base-Backbone interact. energy: -0.793 local terms energy: -235.397376 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -60.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -783.956502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.956502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.956502 (E_RNA) where: Base-Base interactions energy: -568.037 where: short stacking energy: -210.153 Base-Backbone interact. energy: 0.372 local terms energy: -216.290966 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -55.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -732.005176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.005176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.005176 (E_RNA) where: Base-Base interactions energy: -522.904 where: short stacking energy: -194.049 Base-Backbone interact. energy: 1.414 local terms energy: -210.514589 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -54.078 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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -615.557686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.557686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.557686 (E_RNA) where: Base-Base interactions energy: -417.746 where: short stacking energy: -168.701 Base-Backbone interact. energy: -1.262 local terms energy: -196.549454 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -594.946891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.946891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946891 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -165.668 Base-Backbone interact. energy: 3.124 local terms energy: -213.307484 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -515.250982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.250982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.250982 (E_RNA) where: Base-Base interactions energy: -335.146 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.490 local terms energy: -179.615130 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -397.524666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.524666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.524666 (E_RNA) where: Base-Base interactions energy: -238.747 where: short stacking energy: -97.119 Base-Backbone interact. energy: 1.897 local terms energy: -160.674518 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -7.381 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: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -398.407380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.407380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.407380 (E_RNA) where: Base-Base interactions energy: -244.264 where: short stacking energy: -102.892 Base-Backbone interact. energy: -2.521 local terms energy: -151.621995 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -382.150128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.150128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.150128 (E_RNA) where: Base-Base interactions energy: -227.967 where: short stacking energy: -107.354 Base-Backbone interact. energy: 2.515 local terms energy: -156.699026 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -294.926609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.926609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.926609 (E_RNA) where: Base-Base interactions energy: -164.331 where: short stacking energy: -77.315 Base-Backbone interact. energy: 3.627 local terms energy: -134.222631 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -800.328566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.328566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.328566 (E_RNA) where: Base-Base interactions energy: -572.962 where: short stacking energy: -195.065 Base-Backbone interact. energy: 1.663 local terms energy: -229.029708 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -34.392 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: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -787.453818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.453818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.453818 (E_RNA) where: Base-Base interactions energy: -537.509 where: short stacking energy: -211.613 Base-Backbone interact. energy: -1.929 local terms energy: -248.016066 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -64.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -753.877779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.877779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.877779 (E_RNA) where: Base-Base interactions energy: -527.174 where: short stacking energy: -197.718 Base-Backbone interact. energy: -1.797 local terms energy: -224.907474 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -57.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -636.236535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.236535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.236535 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -176.130 Base-Backbone interact. energy: -3.321 local terms energy: -211.018454 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -629.334722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.334722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.334722 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -191.990 Base-Backbone interact. energy: -0.752 local terms energy: -202.391025 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -29.507 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: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -518.544617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.544617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.544617 (E_RNA) where: Base-Base interactions energy: -336.865 where: short stacking energy: -144.841 Base-Backbone interact. energy: 3.073 local terms energy: -184.752148 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -423.349924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.349924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.349924 (E_RNA) where: Base-Base interactions energy: -235.866 where: short stacking energy: -122.296 Base-Backbone interact. energy: -0.948 local terms energy: -186.536295 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -403.814912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.814912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.814912 (E_RNA) where: Base-Base interactions energy: -248.425 where: short stacking energy: -108.201 Base-Backbone interact. energy: 2.839 local terms energy: -158.229233 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -421.141637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.141637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.141637 (E_RNA) where: Base-Base interactions energy: -250.963 where: short stacking energy: -101.166 Base-Backbone interact. energy: -0.590 local terms energy: -169.588676 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -359.021302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.021302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.021302 (E_RNA) where: Base-Base interactions energy: -201.128 where: short stacking energy: -99.572 Base-Backbone interact. energy: -1.431 local terms energy: -156.462342 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -20.479 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: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -810.353968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.353968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.353968 (E_RNA) where: Base-Base interactions energy: -571.690 where: short stacking energy: -202.914 Base-Backbone interact. energy: -2.052 local terms energy: -236.611360 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -59.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -774.004426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.004426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.004426 (E_RNA) where: Base-Base interactions energy: -540.267 where: short stacking energy: -208.316 Base-Backbone interact. energy: -2.245 local terms energy: -231.492186 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -35.468 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: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -743.950992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.950992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.950992 (E_RNA) where: Base-Base interactions energy: -527.887 where: short stacking energy: -189.571 Base-Backbone interact. energy: -1.337 local terms energy: -214.727237 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -664.212974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.212974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.212974 (E_RNA) where: Base-Base interactions energy: -451.557 where: short stacking energy: -181.585 Base-Backbone interact. energy: 0.144 local terms energy: -212.800086 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -52.680 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: 353 Temperature: 1.100000 Total energy: -596.059569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.059569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.059569 (E_RNA) where: Base-Base interactions energy: -403.351 where: short stacking energy: -181.641 Base-Backbone interact. energy: -0.543 local terms energy: -192.165448 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -508.317789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.317789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.317789 (E_RNA) where: Base-Base interactions energy: -324.161 where: short stacking energy: -155.952 Base-Backbone interact. energy: 2.096 local terms energy: -186.253127 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -387.494046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.494046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.494046 (E_RNA) where: Base-Base interactions energy: -218.947 where: short stacking energy: -99.007 Base-Backbone interact. energy: 0.523 local terms energy: -169.069567 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -414.787693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.787693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.787693 (E_RNA) where: Base-Base interactions energy: -256.370 where: short stacking energy: -124.819 Base-Backbone interact. energy: -0.598 local terms energy: -157.819569 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -356.789454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.789454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.789454 (E_RNA) where: Base-Base interactions energy: -215.863 where: short stacking energy: -97.833 Base-Backbone interact. energy: -1.500 local terms energy: -139.426621 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -373.208642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.208642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.208642 (E_RNA) where: Base-Base interactions energy: -216.920 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.533 local terms energy: -155.755862 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -13.750 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -788.225451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.225451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.225451 (E_RNA) where: Base-Base interactions energy: -554.759 where: short stacking energy: -218.853 Base-Backbone interact. energy: 2.583 local terms energy: -236.049308 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -66.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -784.936358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.936358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.936358 (E_RNA) where: Base-Base interactions energy: -555.500 where: short stacking energy: -203.548 Base-Backbone interact. energy: 2.931 local terms energy: -232.367847 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -55.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -739.921517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.921517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.921517 (E_RNA) where: Base-Base interactions energy: -511.874 where: short stacking energy: -181.012 Base-Backbone interact. energy: 2.960 local terms energy: -231.007154 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -665.590562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.590562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.590562 (E_RNA) where: Base-Base interactions energy: -444.797 where: short stacking energy: -193.136 Base-Backbone interact. energy: -0.402 local terms energy: -220.391547 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -56.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -591.782849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.782849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.782849 (E_RNA) where: Base-Base interactions energy: -391.348 where: short stacking energy: -159.700 Base-Backbone interact. energy: -1.707 local terms energy: -198.728139 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -538.659713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.659713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.659713 (E_RNA) where: Base-Base interactions energy: -359.895 where: short stacking energy: -163.934 Base-Backbone interact. energy: 0.024 local terms energy: -178.789096 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -40.961 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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -433.742226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.742226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.742226 (E_RNA) where: Base-Base interactions energy: -273.434 where: short stacking energy: -117.989 Base-Backbone interact. energy: -1.465 local terms energy: -158.843387 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -357.250359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.250359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.250359 (E_RNA) where: Base-Base interactions energy: -201.158 where: short stacking energy: -94.970 Base-Backbone interact. energy: -0.320 local terms energy: -155.771480 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -342.526304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.526304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.526304 (E_RNA) where: Base-Base interactions energy: -191.594 where: short stacking energy: -93.915 Base-Backbone interact. energy: -1.626 local terms energy: -149.306616 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -333.276230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.276230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.276230 (E_RNA) where: Base-Base interactions energy: -220.847 where: short stacking energy: -103.161 Base-Backbone interact. energy: -1.232 local terms energy: -111.197270 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -781.772418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.772418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.772418 (E_RNA) where: Base-Base interactions energy: -553.343 where: short stacking energy: -214.891 Base-Backbone interact. energy: 1.799 local terms energy: -230.229096 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -64.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -768.453964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.453964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.453964 (E_RNA) where: Base-Base interactions energy: -544.104 where: short stacking energy: -196.756 Base-Backbone interact. energy: 0.919 local terms energy: -225.269422 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -54.915 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: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -777.499897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.499897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.499897 (E_RNA) where: Base-Base interactions energy: -550.672 where: short stacking energy: -197.951 Base-Backbone interact. energy: 2.859 local terms energy: -229.687229 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -60.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -586.422423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.422423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.422423 (E_RNA) where: Base-Base interactions energy: -386.810 where: short stacking energy: -167.449 Base-Backbone interact. energy: 2.675 local terms energy: -202.287686 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -664.520105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.520105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.520105 (E_RNA) where: Base-Base interactions energy: -467.341 where: short stacking energy: -195.055 Base-Backbone interact. energy: -0.740 local terms energy: -196.439629 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -542.841977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.841977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.841977 (E_RNA) where: Base-Base interactions energy: -362.514 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.825 local terms energy: -179.503146 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -507.319788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.319788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.319788 (E_RNA) where: Base-Base interactions energy: -322.826 where: short stacking energy: -138.781 Base-Backbone interact. energy: -0.997 local terms energy: -183.496849 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -389.134526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.134526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.134526 (E_RNA) where: Base-Base interactions energy: -211.978 where: short stacking energy: -103.391 Base-Backbone interact. energy: -1.074 local terms energy: -176.082119 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -363.173416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.173416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.173416 (E_RNA) where: Base-Base interactions energy: -210.467 where: short stacking energy: -91.396 Base-Backbone interact. energy: 1.935 local terms energy: -154.641212 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -16.550 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: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -325.699732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.699732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.699732 (E_RNA) where: Base-Base interactions energy: -167.089 where: short stacking energy: -80.786 Base-Backbone interact. energy: 0.006 local terms energy: -158.616594 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -793.348304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.348304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.348304 (E_RNA) where: Base-Base interactions energy: -561.313 where: short stacking energy: -190.769 Base-Backbone interact. energy: -2.960 local terms energy: -229.075578 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -771.284778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.284778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.284778 (E_RNA) where: Base-Base interactions energy: -542.027 where: short stacking energy: -209.597 Base-Backbone interact. energy: -0.090 local terms energy: -229.167833 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -63.457 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: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -766.837383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.837383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.837383 (E_RNA) where: Base-Base interactions energy: -559.812 where: short stacking energy: -196.262 Base-Backbone interact. energy: 3.350 local terms energy: -210.376097 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -53.055 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: 356 Temperature: 1.050000 Total energy: -612.355456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.355456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.355456 (E_RNA) where: Base-Base interactions energy: -410.767 where: short stacking energy: -173.292 Base-Backbone interact. energy: 1.652 local terms energy: -203.240427 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -38.925 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: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -636.033388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.033388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.033388 (E_RNA) where: Base-Base interactions energy: -421.496 where: short stacking energy: -174.735 Base-Backbone interact. energy: -2.510 local terms energy: -212.027401 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -49.167 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: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -538.778411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.778411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.778411 (E_RNA) where: Base-Base interactions energy: -356.514 where: short stacking energy: -150.036 Base-Backbone interact. energy: 0.055 local terms energy: -182.319163 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -547.975882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.975882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.975882 (E_RNA) where: Base-Base interactions energy: -354.504 where: short stacking energy: -160.148 Base-Backbone interact. energy: 1.201 local terms energy: -194.673222 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -377.825971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.825971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.825971 (E_RNA) where: Base-Base interactions energy: -213.931 where: short stacking energy: -95.314 Base-Backbone interact. energy: -0.479 local terms energy: -163.415951 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -358.725486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.725486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.725486 (E_RNA) where: Base-Base interactions energy: -199.620 where: short stacking energy: -93.391 Base-Backbone interact. energy: -0.238 local terms energy: -158.867114 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -338.360726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.360726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.360726 (E_RNA) where: Base-Base interactions energy: -183.671 where: short stacking energy: -84.761 Base-Backbone interact. energy: -1.128 local terms energy: -153.561641 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -774.882228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.882228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.882228 (E_RNA) where: Base-Base interactions energy: -555.075 where: short stacking energy: -205.444 Base-Backbone interact. energy: -0.688 local terms energy: -219.119181 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -789.248961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.248961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.248961 (E_RNA) where: Base-Base interactions energy: -559.841 where: short stacking energy: -207.399 Base-Backbone interact. energy: -0.786 local terms energy: -228.622641 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -57.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -748.139490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.139490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.139490 (E_RNA) where: Base-Base interactions energy: -535.487 where: short stacking energy: -204.615 Base-Backbone interact. energy: 3.649 local terms energy: -216.301282 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -56.430 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: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -633.510859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.510859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.510859 (E_RNA) where: Base-Base interactions energy: -414.729 where: short stacking energy: -176.207 Base-Backbone interact. energy: -0.338 local terms energy: -218.443648 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -596.717034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.717034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.717034 (E_RNA) where: Base-Base interactions energy: -400.493 where: short stacking energy: -170.386 Base-Backbone interact. energy: -1.917 local terms energy: -194.307168 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -555.255213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.255213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.255213 (E_RNA) where: Base-Base interactions energy: -362.233 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.423 local terms energy: -192.599157 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -51.148 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: 357 Temperature: 1.200000 Total energy: -534.861066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.861066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.861066 (E_RNA) where: Base-Base interactions energy: -334.741 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.393 local terms energy: -199.727004 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -386.764599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.764599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.764599 (E_RNA) where: Base-Base interactions energy: -228.227 where: short stacking energy: -116.461 Base-Backbone interact. energy: -0.779 local terms energy: -157.758244 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -358.003425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.003425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.003425 (E_RNA) where: Base-Base interactions energy: -210.520 where: short stacking energy: -85.282 Base-Backbone interact. energy: -1.884 local terms energy: -145.599327 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -12.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -330.651654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.651654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.651654 (E_RNA) where: Base-Base interactions energy: -181.065 where: short stacking energy: -79.648 Base-Backbone interact. energy: -3.083 local terms energy: -146.503697 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -793.323106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.323106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.323106 (E_RNA) where: Base-Base interactions energy: -566.501 where: short stacking energy: -203.883 Base-Backbone interact. energy: -1.247 local terms energy: -225.575674 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -54.830 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -755.955141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.955141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.955141 (E_RNA) where: Base-Base interactions energy: -542.495 where: short stacking energy: -193.994 Base-Backbone interact. energy: -0.406 local terms energy: -213.054178 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -56.797 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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -752.396032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.396032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.396032 (E_RNA) where: Base-Base interactions energy: -527.883 where: short stacking energy: -204.079 Base-Backbone interact. energy: -0.699 local terms energy: -223.814079 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -61.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -645.020867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.020867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.020867 (E_RNA) where: Base-Base interactions energy: -435.668 where: short stacking energy: -193.334 Base-Backbone interact. energy: -0.129 local terms energy: -209.224356 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -634.080916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.080916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.080916 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -185.965 Base-Backbone interact. energy: -0.673 local terms energy: -205.491984 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -30.331 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: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -562.755617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.755617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.755617 (E_RNA) where: Base-Base interactions energy: -364.310 where: short stacking energy: -165.563 Base-Backbone interact. energy: -1.173 local terms energy: -197.273053 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -33.797 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: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -523.670728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.670728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.670728 (E_RNA) where: Base-Base interactions energy: -353.509 where: short stacking energy: -144.179 Base-Backbone interact. energy: -2.014 local terms energy: -168.147153 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -408.740935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.740935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.740935 (E_RNA) where: Base-Base interactions energy: -232.216 where: short stacking energy: -93.752 Base-Backbone interact. energy: -0.764 local terms energy: -175.760494 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -16.044 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: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -264.650107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.650107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.650107 (E_RNA) where: Base-Base interactions energy: -119.212 where: short stacking energy: -66.045 Base-Backbone interact. energy: -0.938 local terms energy: -144.499819 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -395.094715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.094715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.094715 (E_RNA) where: Base-Base interactions energy: -243.174 where: short stacking energy: -111.289 Base-Backbone interact. energy: 1.584 local terms energy: -153.504588 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -788.030680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.030680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.030680 (E_RNA) where: Base-Base interactions energy: -561.701 where: short stacking energy: -201.634 Base-Backbone interact. energy: -0.815 local terms energy: -225.514767 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -763.308842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.308842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.308842 (E_RNA) where: Base-Base interactions energy: -534.327 where: short stacking energy: -197.013 Base-Backbone interact. energy: -2.965 local terms energy: -226.016513 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -765.082293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.082293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.082293 (E_RNA) where: Base-Base interactions energy: -544.776 where: short stacking energy: -207.737 Base-Backbone interact. energy: -0.930 local terms energy: -219.376322 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -61.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -635.604066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.604066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.604066 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -193.258 Base-Backbone interact. energy: 2.769 local terms energy: -218.773824 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -51.480 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: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -616.828261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.828261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.828261 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -162.675 Base-Backbone interact. energy: -1.477 local terms energy: -213.856544 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -39.183 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: 359 Temperature: 1.150000 Total energy: -504.065428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.065428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.065428 (E_RNA) where: Base-Base interactions energy: -315.106 where: short stacking energy: -142.273 Base-Backbone interact. energy: -1.211 local terms energy: -187.749020 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -454.718186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.718186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.718186 (E_RNA) where: Base-Base interactions energy: -274.960 where: short stacking energy: -126.484 Base-Backbone interact. energy: 0.309 local terms energy: -180.066523 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -426.275646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.275646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.275646 (E_RNA) where: Base-Base interactions energy: -285.952 where: short stacking energy: -125.506 Base-Backbone interact. energy: 8.578 local terms energy: -148.901125 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -258.354719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.354719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.354719 (E_RNA) where: Base-Base interactions energy: -135.265 where: short stacking energy: -69.573 Base-Backbone interact. energy: 2.118 local terms energy: -125.207411 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -19.566 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: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -388.481937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.481937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.481937 (E_RNA) where: Base-Base interactions energy: -266.562 where: short stacking energy: -109.890 Base-Backbone interact. energy: 1.228 local terms energy: -123.147227 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -784.692758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.692758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.692758 (E_RNA) where: Base-Base interactions energy: -547.880 where: short stacking energy: -208.265 Base-Backbone interact. energy: -1.067 local terms energy: -235.746039 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -55.635 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -770.586842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.586842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.586842 (E_RNA) where: Base-Base interactions energy: -542.410 where: short stacking energy: -193.265 Base-Backbone interact. energy: -0.685 local terms energy: -227.492302 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -55.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -747.690056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.690056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.690056 (E_RNA) where: Base-Base interactions energy: -534.337 where: short stacking energy: -216.653 Base-Backbone interact. energy: -0.867 local terms energy: -212.486026 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -58.893 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -635.549861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.549861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.549861 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -182.607 Base-Backbone interact. energy: -0.583 local terms energy: -200.346786 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -630.302045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.302045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.302045 (E_RNA) where: Base-Base interactions energy: -412.195 where: short stacking energy: -192.455 Base-Backbone interact. energy: -0.443 local terms energy: -217.664285 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -49.663 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: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -516.384698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.384698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.384698 (E_RNA) where: Base-Base interactions energy: -346.055 where: short stacking energy: -165.782 Base-Backbone interact. energy: -1.176 local terms energy: -169.153760 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -445.003614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.003614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.003614 (E_RNA) where: Base-Base interactions energy: -275.042 where: short stacking energy: -122.712 Base-Backbone interact. energy: -0.597 local terms energy: -169.363915 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -456.091442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.091442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.091442 (E_RNA) where: Base-Base interactions energy: -296.747 where: short stacking energy: -118.731 Base-Backbone interact. energy: 4.247 local terms energy: -163.590982 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -26.911 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: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -366.715381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.715381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.715381 (E_RNA) where: Base-Base interactions energy: -212.412 where: short stacking energy: -102.402 Base-Backbone interact. energy: -1.322 local terms energy: -152.982066 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -270.665837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.665837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.665837 (E_RNA) where: Base-Base interactions energy: -140.104 where: short stacking energy: -74.938 Base-Backbone interact. energy: -0.675 local terms energy: -129.886925 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -4.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -801.095808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.095808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.095808 (E_RNA) where: Base-Base interactions energy: -567.768 where: short stacking energy: -195.179 Base-Backbone interact. energy: -2.968 local terms energy: -230.360171 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -53.889 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -767.647767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.647767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.647767 (E_RNA) where: Base-Base interactions energy: -556.613 where: short stacking energy: -191.519 Base-Backbone interact. energy: -0.189 local terms energy: -210.846382 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -766.920325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.920325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.920325 (E_RNA) where: Base-Base interactions energy: -534.186 where: short stacking energy: -206.076 Base-Backbone interact. energy: -2.795 local terms energy: -229.938907 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -59.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -652.146788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.146788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.146788 (E_RNA) where: Base-Base interactions energy: -440.230 where: short stacking energy: -185.890 Base-Backbone interact. energy: 3.662 local terms energy: -215.578846 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -583.423696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.423696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.423696 (E_RNA) where: Base-Base interactions energy: -390.172 where: short stacking energy: -176.520 Base-Backbone interact. energy: 4.246 local terms energy: -197.497768 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -51.873 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: 361 Temperature: 1.150000 Total energy: -539.379286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.379286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.379286 (E_RNA) where: Base-Base interactions energy: -333.104 where: short stacking energy: -149.571 Base-Backbone interact. energy: -1.165 local terms energy: -205.110578 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -434.714657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.714657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.714657 (E_RNA) where: Base-Base interactions energy: -251.289 where: short stacking energy: -111.507 Base-Backbone interact. energy: -1.315 local terms energy: -182.111621 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -469.956509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.956509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.956509 (E_RNA) where: Base-Base interactions energy: -303.537 where: short stacking energy: -124.248 Base-Backbone interact. energy: -2.149 local terms energy: -164.270913 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -330.697186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.697186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.697186 (E_RNA) where: Base-Base interactions energy: -192.660 where: short stacking energy: -76.966 Base-Backbone interact. energy: -0.875 local terms energy: -137.162829 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: 3.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -293.148252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.148252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.148252 (E_RNA) where: Base-Base interactions energy: -160.560 where: short stacking energy: -76.837 Base-Backbone interact. energy: -0.182 local terms energy: -132.406506 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: 4.396 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: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -797.555037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.555037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.555037 (E_RNA) where: Base-Base interactions energy: -579.512 where: short stacking energy: -207.468 Base-Backbone interact. energy: -2.654 local terms energy: -215.389038 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -750.176592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.176592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.176592 (E_RNA) where: Base-Base interactions energy: -540.917 where: short stacking energy: -187.738 Base-Backbone interact. energy: -2.180 local terms energy: -207.079607 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -46.321 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: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -764.638384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.638384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.638384 (E_RNA) where: Base-Base interactions energy: -532.905 where: short stacking energy: -219.654 Base-Backbone interact. energy: -0.804 local terms energy: -230.929275 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -65.049 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: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -658.776654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.776654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.776654 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -195.092 Base-Backbone interact. energy: -1.486 local terms energy: -228.735943 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -59.240 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: 362 Temperature: 1.100000 Total energy: -634.569551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.569551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.569551 (E_RNA) where: Base-Base interactions energy: -422.980 where: short stacking energy: -182.848 Base-Backbone interact. energy: -0.033 local terms energy: -211.555834 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -63.213 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: 362 Temperature: 1.150000 Total energy: -512.674002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.674002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.674002 (E_RNA) where: Base-Base interactions energy: -330.707 where: short stacking energy: -139.460 Base-Backbone interact. energy: -1.441 local terms energy: -180.526002 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -525.737742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.737742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.737742 (E_RNA) where: Base-Base interactions energy: -359.180 where: short stacking energy: -158.057 Base-Backbone interact. energy: 0.200 local terms energy: -166.757586 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -369.731357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.731357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.731357 (E_RNA) where: Base-Base interactions energy: -220.113 where: short stacking energy: -99.294 Base-Backbone interact. energy: -0.528 local terms energy: -149.090113 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -14.090 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: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -294.572653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.572653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.572653 (E_RNA) where: Base-Base interactions energy: -161.038 where: short stacking energy: -81.661 Base-Backbone interact. energy: 4.583 local terms energy: -138.117761 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -11.588 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: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -345.757994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.757994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.757994 (E_RNA) where: Base-Base interactions energy: -201.114 where: short stacking energy: -95.688 Base-Backbone interact. energy: 2.645 local terms energy: -147.289469 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -784.734349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.734349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.734349 (E_RNA) where: Base-Base interactions energy: -552.584 where: short stacking energy: -203.615 Base-Backbone interact. energy: -1.680 local terms energy: -230.470126 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -58.198 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -769.059852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.059852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.059852 (E_RNA) where: Base-Base interactions energy: -523.155 where: short stacking energy: -217.013 Base-Backbone interact. energy: -0.209 local terms energy: -245.696354 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -64.591 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: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -761.481965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.481965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.481965 (E_RNA) where: Base-Base interactions energy: -548.360 where: short stacking energy: -192.929 Base-Backbone interact. energy: 1.147 local terms energy: -214.268675 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -647.974194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.974194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.974194 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -188.865 Base-Backbone interact. energy: -0.860 local terms energy: -213.346798 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -57.419 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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -688.673834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.673834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.673834 (E_RNA) where: Base-Base interactions energy: -469.230 where: short stacking energy: -192.558 Base-Backbone interact. energy: -0.989 local terms energy: -218.455161 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -52.363 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: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -522.455719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.455719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.455719 (E_RNA) where: Base-Base interactions energy: -328.930 where: short stacking energy: -159.320 Base-Backbone interact. energy: 0.060 local terms energy: -193.585683 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -536.033197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.033197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033197 (E_RNA) where: Base-Base interactions energy: -350.421 where: short stacking energy: -156.513 Base-Backbone interact. energy: 0.064 local terms energy: -185.676894 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -359.662593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.662593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.662593 (E_RNA) where: Base-Base interactions energy: -220.907 where: short stacking energy: -102.717 Base-Backbone interact. energy: -0.617 local terms energy: -138.138895 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -286.591170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.591170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.591170 (E_RNA) where: Base-Base interactions energy: -145.322 where: short stacking energy: -78.477 Base-Backbone interact. energy: 1.549 local terms energy: -142.817943 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -374.914870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.914870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.914870 (E_RNA) where: Base-Base interactions energy: -231.429 where: short stacking energy: -103.632 Base-Backbone interact. energy: 1.198 local terms energy: -144.683397 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -791.896058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.896058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.896058 (E_RNA) where: Base-Base interactions energy: -559.115 where: short stacking energy: -208.591 Base-Backbone interact. energy: -2.033 local terms energy: -230.747983 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -54.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -776.511257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.511257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.511257 (E_RNA) where: Base-Base interactions energy: -535.373 where: short stacking energy: -217.078 Base-Backbone interact. energy: -1.250 local terms energy: -239.888567 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -62.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -747.818405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.818405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.818405 (E_RNA) where: Base-Base interactions energy: -548.190 where: short stacking energy: -185.110 Base-Backbone interact. energy: 2.929 local terms energy: -202.556697 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -645.311663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.311663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.311663 (E_RNA) where: Base-Base interactions energy: -414.725 where: short stacking energy: -180.008 Base-Backbone interact. energy: -2.058 local terms energy: -228.528606 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -54.035 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -640.311350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.311350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.311350 (E_RNA) where: Base-Base interactions energy: -434.766 where: short stacking energy: -177.722 Base-Backbone interact. energy: -0.902 local terms energy: -204.643542 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -53.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -523.447166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.447166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.447166 (E_RNA) where: Base-Base interactions energy: -318.415 where: short stacking energy: -141.350 Base-Backbone interact. energy: -0.038 local terms energy: -204.994438 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -41.876 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: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -535.175768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.175768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.175768 (E_RNA) where: Base-Base interactions energy: -345.661 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.394 local terms energy: -189.121274 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -396.110656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.110656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.110656 (E_RNA) where: Base-Base interactions energy: -229.905 where: short stacking energy: -109.999 Base-Backbone interact. energy: 0.802 local terms energy: -167.006872 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -385.113788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.113788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.113788 (E_RNA) where: Base-Base interactions energy: -232.853 where: short stacking energy: -109.180 Base-Backbone interact. energy: -1.755 local terms energy: -150.506116 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -16.754 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: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -286.897171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.897171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.897171 (E_RNA) where: Base-Base interactions energy: -150.938 where: short stacking energy: -71.682 Base-Backbone interact. energy: -0.465 local terms energy: -135.494068 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: 0.015 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: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -783.324489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.324489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.324489 (E_RNA) where: Base-Base interactions energy: -555.500 where: short stacking energy: -204.889 Base-Backbone interact. energy: 0.395 local terms energy: -228.219709 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -54.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -772.866343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.866343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.866343 (E_RNA) where: Base-Base interactions energy: -551.552 where: short stacking energy: -188.995 Base-Backbone interact. energy: -2.453 local terms energy: -218.861757 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -772.288051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.288051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.288051 (E_RNA) where: Base-Base interactions energy: -547.050 where: short stacking energy: -204.696 Base-Backbone interact. energy: 2.207 local terms energy: -227.444846 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -650.639239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.639239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.639239 (E_RNA) where: Base-Base interactions energy: -440.404 where: short stacking energy: -191.047 Base-Backbone interact. energy: -1.764 local terms energy: -208.471126 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -56.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -628.702647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.702647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.702647 (E_RNA) where: Base-Base interactions energy: -437.761 where: short stacking energy: -166.374 Base-Backbone interact. energy: 1.762 local terms energy: -192.703161 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -21.670 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: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -548.595381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.595381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.595381 (E_RNA) where: Base-Base interactions energy: -360.670 where: short stacking energy: -150.252 Base-Backbone interact. energy: 0.025 local terms energy: -187.950138 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -494.235133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.235133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.235133 (E_RNA) where: Base-Base interactions energy: -335.913 where: short stacking energy: -143.427 Base-Backbone interact. energy: 1.408 local terms energy: -159.730072 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -39.067 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: 365 Temperature: 1.250000 Total energy: -376.600028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.600028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.600028 (E_RNA) where: Base-Base interactions energy: -228.581 where: short stacking energy: -112.500 Base-Backbone interact. energy: -0.465 local terms energy: -147.554917 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -361.418812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.418812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.418812 (E_RNA) where: Base-Base interactions energy: -217.337 where: short stacking energy: -107.019 Base-Backbone interact. energy: -1.245 local terms energy: -142.836519 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -294.566017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.566017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.566017 (E_RNA) where: Base-Base interactions energy: -156.731 where: short stacking energy: -73.129 Base-Backbone interact. energy: -0.425 local terms energy: -137.410039 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -797.412457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.412457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.412457 (E_RNA) where: Base-Base interactions energy: -566.696 where: short stacking energy: -197.957 Base-Backbone interact. energy: -1.052 local terms energy: -229.664846 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -58.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -766.380254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.380254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.380254 (E_RNA) where: Base-Base interactions energy: -542.564 where: short stacking energy: -202.933 Base-Backbone interact. energy: 1.522 local terms energy: -225.338407 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -54.986 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -748.579282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.579282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.579282 (E_RNA) where: Base-Base interactions energy: -523.109 where: short stacking energy: -211.077 Base-Backbone interact. energy: -1.098 local terms energy: -224.371760 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -62.456 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -649.339949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.339949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.339949 (E_RNA) where: Base-Base interactions energy: -442.576 where: short stacking energy: -182.937 Base-Backbone interact. energy: -0.725 local terms energy: -206.039564 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -655.501281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.501281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.501281 (E_RNA) where: Base-Base interactions energy: -442.081 where: short stacking energy: -180.055 Base-Backbone interact. energy: -0.081 local terms energy: -213.339621 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -51.267 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -514.831585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.831585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.831585 (E_RNA) where: Base-Base interactions energy: -329.463 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.173 local terms energy: -185.195694 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -480.865377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.865377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.865377 (E_RNA) where: Base-Base interactions energy: -294.116 where: short stacking energy: -138.099 Base-Backbone interact. energy: -0.226 local terms energy: -186.523407 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -352.573805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.573805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.573805 (E_RNA) where: Base-Base interactions energy: -223.128 where: short stacking energy: -98.714 Base-Backbone interact. energy: -0.777 local terms energy: -128.668780 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -404.473844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.473844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.473844 (E_RNA) where: Base-Base interactions energy: -252.048 where: short stacking energy: -116.676 Base-Backbone interact. energy: 0.904 local terms energy: -153.329597 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -280.585277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.585277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.585277 (E_RNA) where: Base-Base interactions energy: -146.457 where: short stacking energy: -70.905 Base-Backbone interact. energy: -0.498 local terms energy: -133.630289 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -798.755584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.755584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.755584 (E_RNA) where: Base-Base interactions energy: -573.992 where: short stacking energy: -193.981 Base-Backbone interact. energy: 4.605 local terms energy: -229.369002 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -771.476460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.476460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.476460 (E_RNA) where: Base-Base interactions energy: -544.426 where: short stacking energy: -214.765 Base-Backbone interact. energy: 0.280 local terms energy: -227.330844 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -762.238429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.238429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.238429 (E_RNA) where: Base-Base interactions energy: -532.011 where: short stacking energy: -209.450 Base-Backbone interact. energy: 0.036 local terms energy: -230.263452 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -63.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -683.175336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.175336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.175336 (E_RNA) where: Base-Base interactions energy: -460.313 where: short stacking energy: -183.895 Base-Backbone interact. energy: -2.849 local terms energy: -220.013511 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -631.476222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.476222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.476222 (E_RNA) where: Base-Base interactions energy: -433.694 where: short stacking energy: -179.986 Base-Backbone interact. energy: -0.832 local terms energy: -196.950730 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -49.900 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -478.656483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.656483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.656483 (E_RNA) where: Base-Base interactions energy: -303.012 where: short stacking energy: -136.131 Base-Backbone interact. energy: -0.762 local terms energy: -174.882725 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -23.339 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: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -473.912236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.912236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.912236 (E_RNA) where: Base-Base interactions energy: -294.889 where: short stacking energy: -133.718 Base-Backbone interact. energy: 0.510 local terms energy: -179.533286 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -415.350620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.350620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.350620 (E_RNA) where: Base-Base interactions energy: -241.375 where: short stacking energy: -102.468 Base-Backbone interact. energy: -1.587 local terms energy: -172.388824 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -382.220446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.220446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.220446 (E_RNA) where: Base-Base interactions energy: -232.410 where: short stacking energy: -107.702 Base-Backbone interact. energy: 1.564 local terms energy: -151.374803 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -290.008346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.008346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.008346 (E_RNA) where: Base-Base interactions energy: -131.580 where: short stacking energy: -79.780 Base-Backbone interact. energy: 0.907 local terms energy: -159.334711 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -10.362 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: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -791.081126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.081126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.081126 (E_RNA) where: Base-Base interactions energy: -562.411 where: short stacking energy: -198.552 Base-Backbone interact. energy: -1.898 local terms energy: -226.772296 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -54.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -756.866391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.866391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.866391 (E_RNA) where: Base-Base interactions energy: -531.686 where: short stacking energy: -199.560 Base-Backbone interact. energy: 1.881 local terms energy: -227.061496 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -61.561 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: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -770.527598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.527598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.527598 (E_RNA) where: Base-Base interactions energy: -532.861 where: short stacking energy: -204.273 Base-Backbone interact. energy: 0.287 local terms energy: -237.953874 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -63.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -703.089757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.089757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.089757 (E_RNA) where: Base-Base interactions energy: -488.841 where: short stacking energy: -183.755 Base-Backbone interact. energy: -1.301 local terms energy: -212.948108 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -35.281 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: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -600.869141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.869141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.869141 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.755 local terms energy: -204.310100 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -47.521 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -502.274964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.274964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.274964 (E_RNA) where: Base-Base interactions energy: -332.056 where: short stacking energy: -134.803 Base-Backbone interact. energy: 0.361 local terms energy: -170.580001 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -447.242577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.242577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.242577 (E_RNA) where: Base-Base interactions energy: -277.051 where: short stacking energy: -118.695 Base-Backbone interact. energy: -0.475 local terms energy: -169.716554 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -371.465886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.465886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.465886 (E_RNA) where: Base-Base interactions energy: -223.869 where: short stacking energy: -107.381 Base-Backbone interact. energy: -0.448 local terms energy: -147.148875 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -21.848 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: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -387.478919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.478919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.478919 (E_RNA) where: Base-Base interactions energy: -253.832 where: short stacking energy: -97.479 Base-Backbone interact. energy: -0.946 local terms energy: -132.700829 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -10.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -272.256610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.256610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.256610 (E_RNA) where: Base-Base interactions energy: -136.109 where: short stacking energy: -78.350 Base-Backbone interact. energy: -0.229 local terms energy: -135.918289 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -788.866966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.866966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.866966 (E_RNA) where: Base-Base interactions energy: -562.517 where: short stacking energy: -198.462 Base-Backbone interact. energy: -2.173 local terms energy: -224.176988 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -746.562348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.562348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.562348 (E_RNA) where: Base-Base interactions energy: -522.594 where: short stacking energy: -203.047 Base-Backbone interact. energy: 0.101 local terms energy: -224.069378 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -56.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -742.994653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.994653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.994653 (E_RNA) where: Base-Base interactions energy: -528.726 where: short stacking energy: -204.381 Base-Backbone interact. energy: 1.869 local terms energy: -216.137735 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -64.271 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -661.282917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.282917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.282917 (E_RNA) where: Base-Base interactions energy: -467.264 where: short stacking energy: -187.020 Base-Backbone interact. energy: -0.883 local terms energy: -193.135657 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -635.272343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.272343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.272343 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -190.489 Base-Backbone interact. energy: -1.716 local terms energy: -212.913356 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -58.103 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: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -487.733996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.733996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.733996 (E_RNA) where: Base-Base interactions energy: -304.477 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.737 local terms energy: -182.519790 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -487.148554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.148554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.148554 (E_RNA) where: Base-Base interactions energy: -306.466 where: short stacking energy: -127.595 Base-Backbone interact. energy: 2.522 local terms energy: -183.204504 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -369.906943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.906943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.906943 (E_RNA) where: Base-Base interactions energy: -197.480 where: short stacking energy: -87.004 Base-Backbone interact. energy: 0.115 local terms energy: -172.542813 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -363.240464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.240464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.240464 (E_RNA) where: Base-Base interactions energy: -211.813 where: short stacking energy: -104.201 Base-Backbone interact. energy: -0.415 local terms energy: -151.012718 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -19.491 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: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -258.562437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.562437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.562437 (E_RNA) where: Base-Base interactions energy: -131.921 where: short stacking energy: -69.010 Base-Backbone interact. energy: -0.624 local terms energy: -126.017341 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -811.092823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.092823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.092823 (E_RNA) where: Base-Base interactions energy: -596.863 where: short stacking energy: -205.510 Base-Backbone interact. energy: -1.209 local terms energy: -213.021222 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -24.772 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: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -747.562343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.562343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.562343 (E_RNA) where: Base-Base interactions energy: -524.166 where: short stacking energy: -195.451 Base-Backbone interact. energy: -0.610 local terms energy: -222.785953 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -35.003 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: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -726.844867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.844867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.844867 (E_RNA) where: Base-Base interactions energy: -498.722 where: short stacking energy: -204.922 Base-Backbone interact. energy: -0.482 local terms energy: -227.641526 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -59.507 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: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -697.801029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.801029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.801029 (E_RNA) where: Base-Base interactions energy: -480.324 where: short stacking energy: -198.506 Base-Backbone interact. energy: -1.952 local terms energy: -215.525393 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -57.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -639.058841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.058841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.058841 (E_RNA) where: Base-Base interactions energy: -439.771 where: short stacking energy: -187.520 Base-Backbone interact. energy: -0.469 local terms energy: -198.818432 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -496.595675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.595675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.595675 (E_RNA) where: Base-Base interactions energy: -323.782 where: short stacking energy: -152.629 Base-Backbone interact. energy: 1.376 local terms energy: -174.190306 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -497.232024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.232024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.232024 (E_RNA) where: Base-Base interactions energy: -315.455 where: short stacking energy: -124.394 Base-Backbone interact. energy: 1.531 local terms energy: -183.308075 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -347.203476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.203476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.203476 (E_RNA) where: Base-Base interactions energy: -209.951 where: short stacking energy: -110.349 Base-Backbone interact. energy: 1.536 local terms energy: -138.787896 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -398.040989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.040989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.040989 (E_RNA) where: Base-Base interactions energy: -238.105 where: short stacking energy: -97.279 Base-Backbone interact. energy: -1.771 local terms energy: -158.165258 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -5.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -265.586800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.586800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.586800 (E_RNA) where: Base-Base interactions energy: -139.508 where: short stacking energy: -71.341 Base-Backbone interact. energy: 7.262 local terms energy: -133.340656 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -811.338520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.338520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.338520 (E_RNA) where: Base-Base interactions energy: -579.238 where: short stacking energy: -203.890 Base-Backbone interact. energy: 1.025 local terms energy: -233.125383 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -754.028048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.028048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.028048 (E_RNA) where: Base-Base interactions energy: -529.856 where: short stacking energy: -188.712 Base-Backbone interact. energy: -0.601 local terms energy: -223.571821 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -46.801 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: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -702.251117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.251117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.251117 (E_RNA) where: Base-Base interactions energy: -485.591 where: short stacking energy: -212.226 Base-Backbone interact. energy: -1.206 local terms energy: -215.454253 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -691.956052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.956052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.956052 (E_RNA) where: Base-Base interactions energy: -478.274 where: short stacking energy: -164.853 Base-Backbone interact. energy: -3.156 local terms energy: -210.526300 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -627.960816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.960816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.960816 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -175.252 Base-Backbone interact. energy: 0.172 local terms energy: -191.646174 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -46.962 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: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -507.256241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.256241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.256241 (E_RNA) where: Base-Base interactions energy: -331.586 where: short stacking energy: -144.245 Base-Backbone interact. energy: -0.579 local terms energy: -175.091081 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -464.285045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.285045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.285045 (E_RNA) where: Base-Base interactions energy: -281.188 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.405 local terms energy: -182.692086 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -34.348 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: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -373.819168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.819168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.819168 (E_RNA) where: Base-Base interactions energy: -218.463 where: short stacking energy: -100.178 Base-Backbone interact. energy: -2.567 local terms energy: -152.788794 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -354.524840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.524840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.524840 (E_RNA) where: Base-Base interactions energy: -207.148 where: short stacking energy: -94.220 Base-Backbone interact. energy: -0.565 local terms energy: -146.811571 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -266.666902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.666902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.666902 (E_RNA) where: Base-Base interactions energy: -129.978 where: short stacking energy: -69.883 Base-Backbone interact. energy: -0.535 local terms energy: -136.153775 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: 2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -793.553838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.553838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.553838 (E_RNA) where: Base-Base interactions energy: -575.732 where: short stacking energy: -199.063 Base-Backbone interact. energy: -1.300 local terms energy: -216.522063 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -767.409902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.409902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.409902 (E_RNA) where: Base-Base interactions energy: -530.836 where: short stacking energy: -201.817 Base-Backbone interact. energy: -0.770 local terms energy: -235.803418 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -59.389 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: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -737.338637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.338637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.338637 (E_RNA) where: Base-Base interactions energy: -512.203 where: short stacking energy: -185.359 Base-Backbone interact. energy: -0.523 local terms energy: -224.613239 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -58.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -694.996604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.996604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.996604 (E_RNA) where: Base-Base interactions energy: -478.367 where: short stacking energy: -182.409 Base-Backbone interact. energy: -1.627 local terms energy: -215.003185 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -33.264 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: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -601.204961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.204961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.204961 (E_RNA) where: Base-Base interactions energy: -403.384 where: short stacking energy: -191.638 Base-Backbone interact. energy: -0.779 local terms energy: -197.041852 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -56.741 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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -519.819341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.819341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.819341 (E_RNA) where: Base-Base interactions energy: -348.007 where: short stacking energy: -141.294 Base-Backbone interact. energy: -0.056 local terms energy: -171.756125 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -26.155 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: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -448.512310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.512310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.512310 (E_RNA) where: Base-Base interactions energy: -267.305 where: short stacking energy: -111.612 Base-Backbone interact. energy: -1.224 local terms energy: -179.983213 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -398.643105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.643105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.643105 (E_RNA) where: Base-Base interactions energy: -236.102 where: short stacking energy: -105.757 Base-Backbone interact. energy: -0.529 local terms energy: -162.012659 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -356.662540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.662540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.662540 (E_RNA) where: Base-Base interactions energy: -207.907 where: short stacking energy: -99.740 Base-Backbone interact. energy: -1.438 local terms energy: -147.317821 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -19.679 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: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -274.973585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.973585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.973585 (E_RNA) where: Base-Base interactions energy: -150.620 where: short stacking energy: -84.869 Base-Backbone interact. energy: -0.437 local terms energy: -123.916462 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -9.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -785.929862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.929862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.929862 (E_RNA) where: Base-Base interactions energy: -567.472 where: short stacking energy: -195.442 Base-Backbone interact. energy: -0.270 local terms energy: -218.187618 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -54.892 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: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -775.564594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.564594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.564594 (E_RNA) where: Base-Base interactions energy: -559.945 where: short stacking energy: -218.387 Base-Backbone interact. energy: 1.148 local terms energy: -216.768221 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -57.378 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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -753.087532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.087532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.087532 (E_RNA) where: Base-Base interactions energy: -536.616 where: short stacking energy: -207.978 Base-Backbone interact. energy: -0.849 local terms energy: -215.622048 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -706.298554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.298554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.298554 (E_RNA) where: Base-Base interactions energy: -482.447 where: short stacking energy: -184.740 Base-Backbone interact. energy: -2.282 local terms energy: -221.569820 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -607.573754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.573754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.573754 (E_RNA) where: Base-Base interactions energy: -396.062 where: short stacking energy: -168.808 Base-Backbone interact. energy: -2.417 local terms energy: -209.094696 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -530.441756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.441756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.441756 (E_RNA) where: Base-Base interactions energy: -356.972 where: short stacking energy: -140.492 Base-Backbone interact. energy: -0.349 local terms energy: -173.119982 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -475.585913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.585913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.585913 (E_RNA) where: Base-Base interactions energy: -299.481 where: short stacking energy: -136.672 Base-Backbone interact. energy: 0.961 local terms energy: -177.065764 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -363.613451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.613451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.613451 (E_RNA) where: Base-Base interactions energy: -212.408 where: short stacking energy: -118.470 Base-Backbone interact. energy: 2.151 local terms energy: -153.355968 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -375.409433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.409433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.409433 (E_RNA) where: Base-Base interactions energy: -227.439 where: short stacking energy: -115.495 Base-Backbone interact. energy: 0.160 local terms energy: -148.130026 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -287.326152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.326152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.326152 (E_RNA) where: Base-Base interactions energy: -143.289 where: short stacking energy: -66.121 Base-Backbone interact. energy: 2.264 local terms energy: -146.301142 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -774.736670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.736670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.736670 (E_RNA) where: Base-Base interactions energy: -552.868 where: short stacking energy: -205.014 Base-Backbone interact. energy: -2.370 local terms energy: -219.498794 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -54.992 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: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -773.339809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.339809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.339809 (E_RNA) where: Base-Base interactions energy: -553.855 where: short stacking energy: -191.001 Base-Backbone interact. energy: 0.866 local terms energy: -220.350113 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -49.812 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: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -742.500962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.500962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.500962 (E_RNA) where: Base-Base interactions energy: -531.306 where: short stacking energy: -214.225 Base-Backbone interact. energy: -0.789 local terms energy: -210.405769 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -26.323 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -744.072472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.072472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.072472 (E_RNA) where: Base-Base interactions energy: -536.248 where: short stacking energy: -197.802 Base-Backbone interact. energy: -0.669 local terms energy: -207.155334 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -56.282 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: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -552.372345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.372345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.372345 (E_RNA) where: Base-Base interactions energy: -381.966 where: short stacking energy: -166.945 Base-Backbone interact. energy: -1.397 local terms energy: -169.009230 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -32.350 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: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -604.161212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.161212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.161212 (E_RNA) where: Base-Base interactions energy: -403.739 where: short stacking energy: -174.119 Base-Backbone interact. energy: -1.001 local terms energy: -199.421621 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -25.170 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: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -391.074851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.074851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.074851 (E_RNA) where: Base-Base interactions energy: -220.516 where: short stacking energy: -117.419 Base-Backbone interact. energy: 3.764 local terms energy: -174.322902 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -424.560327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.560327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.560327 (E_RNA) where: Base-Base interactions energy: -243.269 where: short stacking energy: -117.400 Base-Backbone interact. energy: -1.660 local terms energy: -179.630735 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -298.953594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.953594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.953594 (E_RNA) where: Base-Base interactions energy: -158.754 where: short stacking energy: -79.163 Base-Backbone interact. energy: -0.907 local terms energy: -139.293380 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -15.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -344.714262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.714262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.714262 (E_RNA) where: Base-Base interactions energy: -191.235 where: short stacking energy: -74.633 Base-Backbone interact. energy: -0.204 local terms energy: -153.275222 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -777.723126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.723126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.723126 (E_RNA) where: Base-Base interactions energy: -548.357 where: short stacking energy: -216.921 Base-Backbone interact. energy: -0.358 local terms energy: -229.008264 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -777.938377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.938377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.938377 (E_RNA) where: Base-Base interactions energy: -562.051 where: short stacking energy: -191.398 Base-Backbone interact. energy: -0.421 local terms energy: -215.465947 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -53.332 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: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -737.883636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.883636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.883636 (E_RNA) where: Base-Base interactions energy: -524.631 where: short stacking energy: -198.887 Base-Backbone interact. energy: -2.010 local terms energy: -211.242361 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -53.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -719.650641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.650641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.650641 (E_RNA) where: Base-Base interactions energy: -507.222 where: short stacking energy: -193.736 Base-Backbone interact. energy: -0.558 local terms energy: -211.870682 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -570.377033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.377033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.377033 (E_RNA) where: Base-Base interactions energy: -356.135 where: short stacking energy: -166.678 Base-Backbone interact. energy: 1.876 local terms energy: -216.118665 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -555.595353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.595353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.595353 (E_RNA) where: Base-Base interactions energy: -364.828 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.721 local terms energy: -190.045982 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -413.324310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.324310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.324310 (E_RNA) where: Base-Base interactions energy: -254.021 where: short stacking energy: -131.398 Base-Backbone interact. energy: -0.982 local terms energy: -158.321713 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -28.950 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: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -441.464073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.464073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.464073 (E_RNA) where: Base-Base interactions energy: -284.880 where: short stacking energy: -125.770 Base-Backbone interact. energy: -1.252 local terms energy: -155.331950 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -265.484121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.484121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.484121 (E_RNA) where: Base-Base interactions energy: -121.017 where: short stacking energy: -56.665 Base-Backbone interact. energy: 2.365 local terms energy: -146.832245 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -28.622 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: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -349.502342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.502342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.502342 (E_RNA) where: Base-Base interactions energy: -210.789 where: short stacking energy: -101.931 Base-Backbone interact. energy: 0.028 local terms energy: -138.740959 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -17.697 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: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -783.476265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.476265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.476265 (E_RNA) where: Base-Base interactions energy: -556.329 where: short stacking energy: -208.309 Base-Backbone interact. energy: -0.671 local terms energy: -226.476275 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -63.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -788.890147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.890147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.890147 (E_RNA) where: Base-Base interactions energy: -556.814 where: short stacking energy: -190.971 Base-Backbone interact. energy: -0.673 local terms energy: -231.402741 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -771.813760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.813760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.813760 (E_RNA) where: Base-Base interactions energy: -548.941 where: short stacking energy: -209.857 Base-Backbone interact. energy: 0.033 local terms energy: -222.905749 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -62.015 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: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -690.099201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.099201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.099201 (E_RNA) where: Base-Base interactions energy: -478.081 where: short stacking energy: -180.831 Base-Backbone interact. energy: -1.511 local terms energy: -210.507802 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -556.537791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.537791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.537791 (E_RNA) where: Base-Base interactions energy: -379.003 where: short stacking energy: -167.409 Base-Backbone interact. energy: -1.476 local terms energy: -176.059073 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -558.712216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.712216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.712216 (E_RNA) where: Base-Base interactions energy: -361.332 where: short stacking energy: -146.179 Base-Backbone interact. energy: -2.167 local terms energy: -195.213756 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -486.900665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.900665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.900665 (E_RNA) where: Base-Base interactions energy: -295.040 where: short stacking energy: -147.874 Base-Backbone interact. energy: 0.015 local terms energy: -191.876310 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -358.850603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.850603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.850603 (E_RNA) where: Base-Base interactions energy: -205.913 where: short stacking energy: -97.609 Base-Backbone interact. energy: -2.144 local terms energy: -150.793629 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -348.607235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.607235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.607235 (E_RNA) where: Base-Base interactions energy: -197.772 where: short stacking energy: -99.505 Base-Backbone interact. energy: -1.206 local terms energy: -149.629517 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -26.742 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: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -283.988930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.988930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.988930 (E_RNA) where: Base-Base interactions energy: -145.743 where: short stacking energy: -62.141 Base-Backbone interact. energy: -2.918 local terms energy: -135.327908 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -3.797 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: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -786.571404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.571404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.571404 (E_RNA) where: Base-Base interactions energy: -553.277 where: short stacking energy: -204.497 Base-Backbone interact. energy: 0.819 local terms energy: -234.113736 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -793.386892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.386892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.386892 (E_RNA) where: Base-Base interactions energy: -577.700 where: short stacking energy: -207.378 Base-Backbone interact. energy: 2.456 local terms energy: -218.142927 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -49.059 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: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -758.964505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.964505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.964505 (E_RNA) where: Base-Base interactions energy: -525.640 where: short stacking energy: -201.986 Base-Backbone interact. energy: -0.869 local terms energy: -232.455878 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -62.899 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: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -700.972829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.972829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.972829 (E_RNA) where: Base-Base interactions energy: -492.769 where: short stacking energy: -193.118 Base-Backbone interact. energy: -1.763 local terms energy: -206.439993 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -27.579 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: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -591.034662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.034662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.034662 (E_RNA) where: Base-Base interactions energy: -402.351 where: short stacking energy: -158.829 Base-Backbone interact. energy: 0.228 local terms energy: -188.911194 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -605.784276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.784276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.784276 (E_RNA) where: Base-Base interactions energy: -412.223 where: short stacking energy: -144.756 Base-Backbone interact. energy: -1.691 local terms energy: -191.870765 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -455.377057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.377057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.377057 (E_RNA) where: Base-Base interactions energy: -277.196 where: short stacking energy: -123.395 Base-Backbone interact. energy: -0.401 local terms energy: -177.780210 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -367.588246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.588246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.588246 (E_RNA) where: Base-Base interactions energy: -216.602 where: short stacking energy: -97.444 Base-Backbone interact. energy: -0.038 local terms energy: -150.947790 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -350.893090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.893090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.893090 (E_RNA) where: Base-Base interactions energy: -188.027 where: short stacking energy: -102.066 Base-Backbone interact. energy: -3.180 local terms energy: -159.686420 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -288.119135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.119135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.119135 (E_RNA) where: Base-Base interactions energy: -140.375 where: short stacking energy: -66.365 Base-Backbone interact. energy: 0.092 local terms energy: -147.836583 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -799.949764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.949764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.949764 (E_RNA) where: Base-Base interactions energy: -565.864 where: short stacking energy: -212.501 Base-Backbone interact. energy: -1.218 local terms energy: -232.867850 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -61.724 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: 378 Temperature: 0.950000 Total energy: -771.214034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.214034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.214034 (E_RNA) where: Base-Base interactions energy: -547.333 where: short stacking energy: -202.192 Base-Backbone interact. energy: -1.149 local terms energy: -222.731629 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -53.002 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: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -753.767467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.767467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.767467 (E_RNA) where: Base-Base interactions energy: -522.602 where: short stacking energy: -191.942 Base-Backbone interact. energy: -2.149 local terms energy: -229.015905 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -58.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -690.401639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.401639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.401639 (E_RNA) where: Base-Base interactions energy: -473.747 where: short stacking energy: -198.704 Base-Backbone interact. energy: -0.344 local terms energy: -216.311072 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -26.744 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: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -616.608137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.608137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.608137 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -174.418 Base-Backbone interact. energy: -0.852 local terms energy: -186.514682 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -589.040580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.040580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.040580 (E_RNA) where: Base-Base interactions energy: -384.488 where: short stacking energy: -169.990 Base-Backbone interact. energy: 2.569 local terms energy: -207.121598 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -43.040 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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -401.868372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.868372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.868372 (E_RNA) where: Base-Base interactions energy: -239.359 where: short stacking energy: -112.487 Base-Backbone interact. energy: -1.609 local terms energy: -160.900386 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -419.738820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.738820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.738820 (E_RNA) where: Base-Base interactions energy: -260.534 where: short stacking energy: -122.045 Base-Backbone interact. energy: -0.652 local terms energy: -158.552598 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -368.603936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.603936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.603936 (E_RNA) where: Base-Base interactions energy: -226.070 where: short stacking energy: -108.733 Base-Backbone interact. energy: -0.516 local terms energy: -142.017807 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -7.323 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: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -291.888439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.888439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.888439 (E_RNA) where: Base-Base interactions energy: -172.099 where: short stacking energy: -76.266 Base-Backbone interact. energy: -0.863 local terms energy: -118.926693 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -8.980 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: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -794.596287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.596287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.596287 (E_RNA) where: Base-Base interactions energy: -569.000 where: short stacking energy: -211.805 Base-Backbone interact. energy: 0.577 local terms energy: -226.173062 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -60.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -755.993767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.993767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.993767 (E_RNA) where: Base-Base interactions energy: -526.349 where: short stacking energy: -207.024 Base-Backbone interact. energy: -0.625 local terms energy: -229.019294 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -62.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -752.961502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.961502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.961502 (E_RNA) where: Base-Base interactions energy: -543.635 where: short stacking energy: -205.491 Base-Backbone interact. energy: -2.088 local terms energy: -207.238031 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -49.455 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -715.354042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.354042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.354042 (E_RNA) where: Base-Base interactions energy: -491.744 where: short stacking energy: -194.089 Base-Backbone interact. energy: -1.489 local terms energy: -222.121117 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -55.343 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: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -596.814014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.814014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.814014 (E_RNA) where: Base-Base interactions energy: -399.290 where: short stacking energy: -149.832 Base-Backbone interact. energy: -2.012 local terms energy: -195.512472 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -563.286017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.286017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.286017 (E_RNA) where: Base-Base interactions energy: -376.181 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.896 local terms energy: -186.209525 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -461.090800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.090800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.090800 (E_RNA) where: Base-Base interactions energy: -280.477 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.083 local terms energy: -180.530602 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -390.167838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.167838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.167838 (E_RNA) where: Base-Base interactions energy: -222.276 where: short stacking energy: -105.120 Base-Backbone interact. energy: -1.429 local terms energy: -166.462978 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -28.027 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: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -406.858619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.858619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.858619 (E_RNA) where: Base-Base interactions energy: -248.559 where: short stacking energy: -115.690 Base-Backbone interact. energy: 0.150 local terms energy: -158.449151 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -291.298502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.298502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.298502 (E_RNA) where: Base-Base interactions energy: -167.898 where: short stacking energy: -82.943 Base-Backbone interact. energy: -0.076 local terms energy: -123.323815 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -11.830 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: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -780.973262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.973262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.973262 (E_RNA) where: Base-Base interactions energy: -544.745 where: short stacking energy: -205.200 Base-Backbone interact. energy: -0.096 local terms energy: -236.132524 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -63.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -751.643739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.643739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.643739 (E_RNA) where: Base-Base interactions energy: -516.245 where: short stacking energy: -202.066 Base-Backbone interact. energy: -0.255 local terms energy: -235.144380 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -60.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -774.135530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.135530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.135530 (E_RNA) where: Base-Base interactions energy: -547.894 where: short stacking energy: -198.496 Base-Backbone interact. energy: 0.678 local terms energy: -226.919180 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -56.363 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: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -718.049148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.049148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.049148 (E_RNA) where: Base-Base interactions energy: -509.936 where: short stacking energy: -185.595 Base-Backbone interact. energy: -0.483 local terms energy: -207.629935 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -573.749078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.749078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.749078 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -168.368 Base-Backbone interact. energy: 3.452 local terms energy: -173.260433 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -593.302793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.302793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.302793 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -156.237 Base-Backbone interact. energy: 0.463 local terms energy: -193.195391 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -411.378204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.378204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.378204 (E_RNA) where: Base-Base interactions energy: -252.508 where: short stacking energy: -114.252 Base-Backbone interact. energy: 1.188 local terms energy: -160.058306 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -384.053134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.053134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.053134 (E_RNA) where: Base-Base interactions energy: -238.854 where: short stacking energy: -97.711 Base-Backbone interact. energy: -1.513 local terms energy: -143.686466 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -417.060090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.060090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.060090 (E_RNA) where: Base-Base interactions energy: -274.553 where: short stacking energy: -103.347 Base-Backbone interact. energy: 3.140 local terms energy: -145.647867 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -283.992188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.992188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.992188 (E_RNA) where: Base-Base interactions energy: -150.124 where: short stacking energy: -77.553 Base-Backbone interact. energy: 0.018 local terms energy: -133.885771 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -787.273279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.273279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.273279 (E_RNA) where: Base-Base interactions energy: -563.771 where: short stacking energy: -191.040 Base-Backbone interact. energy: 0.633 local terms energy: -224.135569 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -34.539 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: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -777.718679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.718679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.718679 (E_RNA) where: Base-Base interactions energy: -553.496 where: short stacking energy: -194.114 Base-Backbone interact. energy: 1.936 local terms energy: -226.159552 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -728.530820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.530820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.530820 (E_RNA) where: Base-Base interactions energy: -521.203 where: short stacking energy: -203.369 Base-Backbone interact. energy: -0.082 local terms energy: -207.244952 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -56.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -716.374289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.374289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.374289 (E_RNA) where: Base-Base interactions energy: -509.681 where: short stacking energy: -193.927 Base-Backbone interact. energy: -0.755 local terms energy: -205.938366 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -53.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -570.986293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.986293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.986293 (E_RNA) where: Base-Base interactions energy: -383.255 where: short stacking energy: -175.735 Base-Backbone interact. energy: 1.365 local terms energy: -189.096549 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -598.003804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.003804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.003804 (E_RNA) where: Base-Base interactions energy: -379.962 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.314 local terms energy: -217.727722 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -31.202 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: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -382.777110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.777110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.777110 (E_RNA) where: Base-Base interactions energy: -214.941 where: short stacking energy: -93.047 Base-Backbone interact. energy: 0.079 local terms energy: -167.915691 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -15.464 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: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -394.639773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.639773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.639773 (E_RNA) where: Base-Base interactions energy: -228.275 where: short stacking energy: -92.250 Base-Backbone interact. energy: -0.648 local terms energy: -165.716939 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -394.532592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.532592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.532592 (E_RNA) where: Base-Base interactions energy: -242.947 where: short stacking energy: -95.060 Base-Backbone interact. energy: -0.731 local terms energy: -150.854044 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -9.333 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: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -268.862010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.862010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.862010 (E_RNA) where: Base-Base interactions energy: -148.714 where: short stacking energy: -64.701 Base-Backbone interact. energy: 1.928 local terms energy: -122.076357 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: 8.413 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: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -786.854775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.854775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.854775 (E_RNA) where: Base-Base interactions energy: -559.188 where: short stacking energy: -214.787 Base-Backbone interact. energy: -1.858 local terms energy: -225.809000 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -59.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -763.628298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.628298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.628298 (E_RNA) where: Base-Base interactions energy: -533.678 where: short stacking energy: -203.337 Base-Backbone interact. energy: 0.646 local terms energy: -230.596322 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -56.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -722.103295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.103295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.103295 (E_RNA) where: Base-Base interactions energy: -512.647 where: short stacking energy: -197.594 Base-Backbone interact. energy: -1.156 local terms energy: -208.300348 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -712.871273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.871273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.871273 (E_RNA) where: Base-Base interactions energy: -504.462 where: short stacking energy: -178.090 Base-Backbone interact. energy: -1.560 local terms energy: -206.849195 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -55.617 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: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -576.449533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.449533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.449533 (E_RNA) where: Base-Base interactions energy: -367.346 where: short stacking energy: -160.195 Base-Backbone interact. energy: -1.527 local terms energy: -207.576784 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -564.217164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.217164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.217164 (E_RNA) where: Base-Base interactions energy: -374.227 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.413 local terms energy: -189.577616 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -36.753 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: 382 Temperature: 1.200000 Total energy: -420.948225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.948225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.948225 (E_RNA) where: Base-Base interactions energy: -238.367 where: short stacking energy: -115.239 Base-Backbone interact. energy: -0.692 local terms energy: -181.888621 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -392.763923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.763923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.763923 (E_RNA) where: Base-Base interactions energy: -231.814 where: short stacking energy: -99.956 Base-Backbone interact. energy: -0.644 local terms energy: -160.306029 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -425.326684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.326684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.326684 (E_RNA) where: Base-Base interactions energy: -251.643 where: short stacking energy: -127.755 Base-Backbone interact. energy: 3.493 local terms energy: -177.176715 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -265.034016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.034016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.034016 (E_RNA) where: Base-Base interactions energy: -141.495 where: short stacking energy: -78.207 Base-Backbone interact. energy: 0.104 local terms energy: -123.643244 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: 2.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -804.782372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.782372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.782372 (E_RNA) where: Base-Base interactions energy: -569.181 where: short stacking energy: -203.928 Base-Backbone interact. energy: 0.976 local terms energy: -236.578065 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -755.993231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.993231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.993231 (E_RNA) where: Base-Base interactions energy: -537.100 where: short stacking energy: -194.306 Base-Backbone interact. energy: -0.588 local terms energy: -218.305941 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -52.269 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: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -729.225017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.225017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.225017 (E_RNA) where: Base-Base interactions energy: -508.719 where: short stacking energy: -200.974 Base-Backbone interact. energy: 1.111 local terms energy: -221.616897 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -60.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -685.787719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.787719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.787719 (E_RNA) where: Base-Base interactions energy: -484.118 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.352 local terms energy: -201.317808 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -43.821 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -587.659176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.659176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.659176 (E_RNA) where: Base-Base interactions energy: -390.096 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.530 local terms energy: -197.033826 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -473.071461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.071461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.071461 (E_RNA) where: Base-Base interactions energy: -299.714 where: short stacking energy: -137.272 Base-Backbone interact. energy: -1.698 local terms energy: -171.659979 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -517.699867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.699867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.699867 (E_RNA) where: Base-Base interactions energy: -341.614 where: short stacking energy: -137.326 Base-Backbone interact. energy: -0.439 local terms energy: -175.646488 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -477.265361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.265361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.265361 (E_RNA) where: Base-Base interactions energy: -307.384 where: short stacking energy: -140.323 Base-Backbone interact. energy: -0.056 local terms energy: -169.824483 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -364.834814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.834814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.834814 (E_RNA) where: Base-Base interactions energy: -206.676 where: short stacking energy: -90.090 Base-Backbone interact. energy: -0.833 local terms energy: -157.325953 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -260.381980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.381980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.381980 (E_RNA) where: Base-Base interactions energy: -117.481 where: short stacking energy: -62.658 Base-Backbone interact. energy: -0.545 local terms energy: -142.355642 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -23.571 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: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -797.942552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.942552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.942552 (E_RNA) where: Base-Base interactions energy: -570.972 where: short stacking energy: -207.002 Base-Backbone interact. energy: -0.431 local terms energy: -226.539491 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -763.429100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.429100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.429100 (E_RNA) where: Base-Base interactions energy: -538.965 where: short stacking energy: -207.519 Base-Backbone interact. energy: -0.796 local terms energy: -223.668494 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -735.333500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.333500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.333500 (E_RNA) where: Base-Base interactions energy: -500.786 where: short stacking energy: -207.300 Base-Backbone interact. energy: -0.710 local terms energy: -233.837850 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -65.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -726.163475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.163475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.163475 (E_RNA) where: Base-Base interactions energy: -512.922 where: short stacking energy: -194.316 Base-Backbone interact. energy: -1.056 local terms energy: -212.184909 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -615.996120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.996120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.996120 (E_RNA) where: Base-Base interactions energy: -427.246 where: short stacking energy: -186.416 Base-Backbone interact. energy: -0.715 local terms energy: -188.035132 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -48.185 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: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -479.649179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.649179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.649179 (E_RNA) where: Base-Base interactions energy: -298.278 where: short stacking energy: -142.342 Base-Backbone interact. energy: 0.334 local terms energy: -181.704547 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -35.655 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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -493.163362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.163362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.163362 (E_RNA) where: Base-Base interactions energy: -334.010 where: short stacking energy: -135.480 Base-Backbone interact. energy: -2.220 local terms energy: -156.933487 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -426.064035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.064035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.064035 (E_RNA) where: Base-Base interactions energy: -265.014 where: short stacking energy: -105.185 Base-Backbone interact. energy: -0.656 local terms energy: -160.394154 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -15.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -344.891819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.891819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.891819 (E_RNA) where: Base-Base interactions energy: -211.267 where: short stacking energy: -91.721 Base-Backbone interact. energy: 0.641 local terms energy: -134.266179 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -5.495 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: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -304.122611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.122611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.122611 (E_RNA) where: Base-Base interactions energy: -158.352 where: short stacking energy: -82.466 Base-Backbone interact. energy: -1.336 local terms energy: -144.435162 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -18.036 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: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -798.992288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.992288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.992288 (E_RNA) where: Base-Base interactions energy: -580.519 where: short stacking energy: -206.565 Base-Backbone interact. energy: 2.722 local terms energy: -221.195743 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -54.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -765.127531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.127531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.127531 (E_RNA) where: Base-Base interactions energy: -540.773 where: short stacking energy: -196.706 Base-Backbone interact. energy: 1.229 local terms energy: -225.583732 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -53.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -749.194801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.194801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.194801 (E_RNA) where: Base-Base interactions energy: -527.767 where: short stacking energy: -208.323 Base-Backbone interact. energy: -0.655 local terms energy: -220.773097 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -64.108 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: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -719.446517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.446517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.446517 (E_RNA) where: Base-Base interactions energy: -507.544 where: short stacking energy: -197.638 Base-Backbone interact. energy: -1.396 local terms energy: -210.506372 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -58.225 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: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -627.407159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.407159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.407159 (E_RNA) where: Base-Base interactions energy: -424.754 where: short stacking energy: -169.482 Base-Backbone interact. energy: -1.760 local terms energy: -200.893040 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -540.529982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.529982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.529982 (E_RNA) where: Base-Base interactions energy: -373.687 where: short stacking energy: -151.676 Base-Backbone interact. energy: -1.513 local terms energy: -165.330015 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -459.873487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.873487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.873487 (E_RNA) where: Base-Base interactions energy: -278.944 where: short stacking energy: -142.051 Base-Backbone interact. energy: 0.904 local terms energy: -181.833356 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -418.067477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.067477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.067477 (E_RNA) where: Base-Base interactions energy: -250.223 where: short stacking energy: -115.757 Base-Backbone interact. energy: -1.132 local terms energy: -166.711631 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -428.222422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.222422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.222422 (E_RNA) where: Base-Base interactions energy: -267.894 where: short stacking energy: -125.001 Base-Backbone interact. energy: -0.564 local terms energy: -159.764722 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -277.788593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.788593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.788593 (E_RNA) where: Base-Base interactions energy: -133.669 where: short stacking energy: -76.815 Base-Backbone interact. energy: 2.958 local terms energy: -147.077488 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -800.803924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.803924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.803924 (E_RNA) where: Base-Base interactions energy: -563.690 where: short stacking energy: -202.511 Base-Backbone interact. energy: 0.950 local terms energy: -238.063948 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -54.988 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: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -747.643899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.643899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.643899 (E_RNA) where: Base-Base interactions energy: -518.009 where: short stacking energy: -195.540 Base-Backbone interact. energy: -0.984 local terms energy: -228.650573 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -764.504252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.504252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.504252 (E_RNA) where: Base-Base interactions energy: -536.058 where: short stacking energy: -197.048 Base-Backbone interact. energy: 2.063 local terms energy: -230.509848 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -62.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -693.567510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.567510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.567510 (E_RNA) where: Base-Base interactions energy: -486.185 where: short stacking energy: -191.866 Base-Backbone interact. energy: -1.401 local terms energy: -205.981666 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -59.864 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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -609.809668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.809668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.809668 (E_RNA) where: Base-Base interactions energy: -412.018 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.434 local terms energy: -197.358386 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -560.372056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.372056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.372056 (E_RNA) where: Base-Base interactions energy: -362.767 where: short stacking energy: -159.912 Base-Backbone interact. energy: 0.920 local terms energy: -198.524507 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -425.581590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.581590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.581590 (E_RNA) where: Base-Base interactions energy: -261.563 where: short stacking energy: -109.723 Base-Backbone interact. energy: -2.017 local terms energy: -162.001866 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -16.040 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: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -405.375569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.375569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.375569 (E_RNA) where: Base-Base interactions energy: -260.065 where: short stacking energy: -107.172 Base-Backbone interact. energy: 0.152 local terms energy: -145.462712 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -16.006 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: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -413.345757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.345757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.345757 (E_RNA) where: Base-Base interactions energy: -252.660 where: short stacking energy: -106.396 Base-Backbone interact. energy: -0.705 local terms energy: -159.980702 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -18.698 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: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -282.096018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.096018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.096018 (E_RNA) where: Base-Base interactions energy: -148.055 where: short stacking energy: -91.623 Base-Backbone interact. energy: -0.136 local terms energy: -133.904851 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -7.750 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: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -795.324310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.324310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.324310 (E_RNA) where: Base-Base interactions energy: -568.229 where: short stacking energy: -193.312 Base-Backbone interact. energy: -1.493 local terms energy: -225.602913 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -785.847400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.847400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.847400 (E_RNA) where: Base-Base interactions energy: -535.940 where: short stacking energy: -191.154 Base-Backbone interact. energy: -0.465 local terms energy: -249.442654 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -738.841583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.841583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.841583 (E_RNA) where: Base-Base interactions energy: -525.261 where: short stacking energy: -194.115 Base-Backbone interact. energy: 0.094 local terms energy: -213.674751 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -681.015882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.015882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.015882 (E_RNA) where: Base-Base interactions energy: -468.686 where: short stacking energy: -177.187 Base-Backbone interact. energy: -1.420 local terms energy: -210.910330 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -49.134 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: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -596.040538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.040538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.040538 (E_RNA) where: Base-Base interactions energy: -410.212 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.436 local terms energy: -185.392552 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -519.212484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.212484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.212484 (E_RNA) where: Base-Base interactions energy: -337.864 where: short stacking energy: -149.120 Base-Backbone interact. energy: -2.551 local terms energy: -178.798397 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -505.831125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.831125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.831125 (E_RNA) where: Base-Base interactions energy: -333.512 where: short stacking energy: -130.174 Base-Backbone interact. energy: -1.869 local terms energy: -170.450269 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -385.573956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.573956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.573956 (E_RNA) where: Base-Base interactions energy: -224.225 where: short stacking energy: -115.441 Base-Backbone interact. energy: -0.559 local terms energy: -160.790201 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -363.317546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.317546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.317546 (E_RNA) where: Base-Base interactions energy: -212.534 where: short stacking energy: -87.097 Base-Backbone interact. energy: -0.305 local terms energy: -150.478153 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -9.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -251.669118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.669118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.669118 (E_RNA) where: Base-Base interactions energy: -110.802 where: short stacking energy: -70.067 Base-Backbone interact. energy: -0.816 local terms energy: -140.051495 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: 7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -814.065284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.065284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.065284 (E_RNA) where: Base-Base interactions energy: -589.292 where: short stacking energy: -199.748 Base-Backbone interact. energy: -0.503 local terms energy: -224.270972 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -50.626 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: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -757.634371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.634371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.634371 (E_RNA) where: Base-Base interactions energy: -534.790 where: short stacking energy: -205.315 Base-Backbone interact. energy: -0.565 local terms energy: -222.279526 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -62.099 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: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -742.081127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.081127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.081127 (E_RNA) where: Base-Base interactions energy: -526.328 where: short stacking energy: -197.511 Base-Backbone interact. energy: -0.259 local terms energy: -215.493665 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -682.316049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.316049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.316049 (E_RNA) where: Base-Base interactions energy: -469.046 where: short stacking energy: -185.203 Base-Backbone interact. energy: -0.495 local terms energy: -212.774482 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -53.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -615.080105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.080105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.080105 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -187.717 Base-Backbone interact. energy: 0.403 local terms energy: -188.024102 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -48.578 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: 388 Temperature: 1.150000 Total energy: -569.906387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.906387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.906387 (E_RNA) where: Base-Base interactions energy: -356.412 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.328 local terms energy: -213.166992 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -50.901 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: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -480.839634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.839634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.839634 (E_RNA) where: Base-Base interactions energy: -320.729 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.485 local terms energy: -159.625361 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -435.760615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.760615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.760615 (E_RNA) where: Base-Base interactions energy: -268.672 where: short stacking energy: -106.482 Base-Backbone interact. energy: 0.335 local terms energy: -167.423331 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -380.173948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.173948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.173948 (E_RNA) where: Base-Base interactions energy: -231.875 where: short stacking energy: -99.451 Base-Backbone interact. energy: 2.129 local terms energy: -150.428273 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -268.933257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.933257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.933257 (E_RNA) where: Base-Base interactions energy: -148.680 where: short stacking energy: -70.596 Base-Backbone interact. energy: -0.878 local terms energy: -119.375275 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: 3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -808.913050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.913050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.913050 (E_RNA) where: Base-Base interactions energy: -583.830 where: short stacking energy: -193.961 Base-Backbone interact. energy: -0.297 local terms energy: -224.786102 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -30.058 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: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -757.957937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.957937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.957937 (E_RNA) where: Base-Base interactions energy: -546.269 where: short stacking energy: -201.095 Base-Backbone interact. energy: -2.081 local terms energy: -209.607038 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -731.116186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.116186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.116186 (E_RNA) where: Base-Base interactions energy: -498.899 where: short stacking energy: -189.289 Base-Backbone interact. energy: -0.770 local terms energy: -231.447674 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -51.445 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: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -697.499864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.499864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.499864 (E_RNA) where: Base-Base interactions energy: -477.928 where: short stacking energy: -179.865 Base-Backbone interact. energy: -1.535 local terms energy: -218.037753 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -45.552 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: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -610.267486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.267486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.267486 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -171.627 Base-Backbone interact. energy: 3.746 local terms energy: -197.153411 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -545.249360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.249360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.249360 (E_RNA) where: Base-Base interactions energy: -362.042 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.534 local terms energy: -182.673484 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -39.556 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: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -466.056385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.056385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.056385 (E_RNA) where: Base-Base interactions energy: -299.939 where: short stacking energy: -137.977 Base-Backbone interact. energy: -0.652 local terms energy: -165.465603 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -443.350556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.350556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.350556 (E_RNA) where: Base-Base interactions energy: -283.534 where: short stacking energy: -136.290 Base-Backbone interact. energy: 0.627 local terms energy: -160.443826 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -378.527015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.527015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.527015 (E_RNA) where: Base-Base interactions energy: -229.659 where: short stacking energy: -116.250 Base-Backbone interact. energy: -0.739 local terms energy: -148.128810 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -281.459241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.459241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.459241 (E_RNA) where: Base-Base interactions energy: -141.131 where: short stacking energy: -72.247 Base-Backbone interact. energy: 0.503 local terms energy: -140.831718 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -20.068 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: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -803.806159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.806159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.806159 (E_RNA) where: Base-Base interactions energy: -581.245 where: short stacking energy: -214.355 Base-Backbone interact. energy: -1.540 local terms energy: -221.021105 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -54.242 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -773.534059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.534059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.534059 (E_RNA) where: Base-Base interactions energy: -546.563 where: short stacking energy: -221.061 Base-Backbone interact. energy: -0.632 local terms energy: -226.339023 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -59.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -712.800268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.800268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.800268 (E_RNA) where: Base-Base interactions energy: -495.612 where: short stacking energy: -189.922 Base-Backbone interact. energy: -0.077 local terms energy: -217.111607 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -54.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -686.935973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.935973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.935973 (E_RNA) where: Base-Base interactions energy: -490.040 where: short stacking energy: -195.847 Base-Backbone interact. energy: -0.195 local terms energy: -196.701002 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -592.961591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.961591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961591 (E_RNA) where: Base-Base interactions energy: -388.546 where: short stacking energy: -172.935 Base-Backbone interact. energy: -1.119 local terms energy: -203.296967 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -558.868303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.868303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868303 (E_RNA) where: Base-Base interactions energy: -377.265 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.555 local terms energy: -181.048309 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -492.014715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.014715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.014715 (E_RNA) where: Base-Base interactions energy: -326.883 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.217 local terms energy: -164.914825 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -32.859 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: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -371.335311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.335311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.335311 (E_RNA) where: Base-Base interactions energy: -220.441 where: short stacking energy: -94.154 Base-Backbone interact. energy: -1.031 local terms energy: -149.863990 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -410.710845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.710845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.710845 (E_RNA) where: Base-Base interactions energy: -262.475 where: short stacking energy: -122.145 Base-Backbone interact. energy: -1.966 local terms energy: -146.269146 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -23.884 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: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -281.558279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.558279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.558279 (E_RNA) where: Base-Base interactions energy: -168.548 where: short stacking energy: -84.821 Base-Backbone interact. energy: -0.689 local terms energy: -112.321085 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: 3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -810.151647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.151647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.151647 (E_RNA) where: Base-Base interactions energy: -571.690 where: short stacking energy: -208.532 Base-Backbone interact. energy: 2.227 local terms energy: -240.688163 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -34.474 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: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -785.713886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.713886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.713886 (E_RNA) where: Base-Base interactions energy: -571.167 where: short stacking energy: -217.584 Base-Backbone interact. energy: 0.614 local terms energy: -215.160879 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -685.220864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.220864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.220864 (E_RNA) where: Base-Base interactions energy: -473.970 where: short stacking energy: -176.836 Base-Backbone interact. energy: -1.817 local terms energy: -209.433609 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -43.265 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: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -706.962121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.962121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.962121 (E_RNA) where: Base-Base interactions energy: -491.962 where: short stacking energy: -196.128 Base-Backbone interact. energy: -1.004 local terms energy: -213.996258 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -60.832 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: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -625.558020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.558020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.558020 (E_RNA) where: Base-Base interactions energy: -408.042 where: short stacking energy: -178.024 Base-Backbone interact. energy: -1.056 local terms energy: -216.459810 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -53.686 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: 391 Temperature: 1.150000 Total energy: -583.767300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.767300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.767300 (E_RNA) where: Base-Base interactions energy: -397.503 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.214 local terms energy: -186.049992 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -47.412 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: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -449.869151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.869151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.869151 (E_RNA) where: Base-Base interactions energy: -313.374 where: short stacking energy: -117.263 Base-Backbone interact. energy: -0.341 local terms energy: -136.154242 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -388.914023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.914023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.914023 (E_RNA) where: Base-Base interactions energy: -233.648 where: short stacking energy: -105.281 Base-Backbone interact. energy: -0.160 local terms energy: -155.105897 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -361.147554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.147554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.147554 (E_RNA) where: Base-Base interactions energy: -213.162 where: short stacking energy: -104.884 Base-Backbone interact. energy: 0.127 local terms energy: -148.112458 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -269.976327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.976327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.976327 (E_RNA) where: Base-Base interactions energy: -139.378 where: short stacking energy: -85.888 Base-Backbone interact. energy: 1.018 local terms energy: -131.616108 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -802.805953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.805953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.805953 (E_RNA) where: Base-Base interactions energy: -563.466 where: short stacking energy: -214.822 Base-Backbone interact. energy: -0.734 local terms energy: -238.606041 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -64.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -797.049025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.049025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.049025 (E_RNA) where: Base-Base interactions energy: -563.520 where: short stacking energy: -205.630 Base-Backbone interact. energy: -1.156 local terms energy: -232.373043 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -57.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -722.755480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.755480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.755480 (E_RNA) where: Base-Base interactions energy: -498.708 where: short stacking energy: -204.511 Base-Backbone interact. energy: -1.698 local terms energy: -222.349385 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -60.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -686.815247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.815247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.815247 (E_RNA) where: Base-Base interactions energy: -485.106 where: short stacking energy: -187.934 Base-Backbone interact. energy: 1.217 local terms energy: -202.925687 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -603.678027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.678027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.678027 (E_RNA) where: Base-Base interactions energy: -385.962 where: short stacking energy: -185.496 Base-Backbone interact. energy: -1.156 local terms energy: -216.559680 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -34.106 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: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -539.552536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.552536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.552536 (E_RNA) where: Base-Base interactions energy: -365.262 where: short stacking energy: -146.713 Base-Backbone interact. energy: -1.177 local terms energy: -173.114121 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -427.355629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.355629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.355629 (E_RNA) where: Base-Base interactions energy: -270.337 where: short stacking energy: -114.003 Base-Backbone interact. energy: -0.149 local terms energy: -156.869872 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -484.146769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.146769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.146769 (E_RNA) where: Base-Base interactions energy: -315.885 where: short stacking energy: -137.414 Base-Backbone interact. energy: 1.301 local terms energy: -169.562834 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -365.442900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.442900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.442900 (E_RNA) where: Base-Base interactions energy: -209.564 where: short stacking energy: -85.371 Base-Backbone interact. energy: -3.002 local terms energy: -152.877035 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -10.365 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: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -260.788116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.788116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.788116 (E_RNA) where: Base-Base interactions energy: -130.782 where: short stacking energy: -71.708 Base-Backbone interact. energy: 3.934 local terms energy: -133.939748 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: 3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -787.721671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.721671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.721671 (E_RNA) where: Base-Base interactions energy: -562.797 where: short stacking energy: -224.941 Base-Backbone interact. energy: -0.758 local terms energy: -224.166238 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -62.066 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: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -782.127004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.127004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.127004 (E_RNA) where: Base-Base interactions energy: -554.325 where: short stacking energy: -204.631 Base-Backbone interact. energy: -1.467 local terms energy: -226.334354 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -57.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -735.730723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.730723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.730723 (E_RNA) where: Base-Base interactions energy: -514.328 where: short stacking energy: -195.945 Base-Backbone interact. energy: 0.146 local terms energy: -221.549273 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -63.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -691.765468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.765468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.765468 (E_RNA) where: Base-Base interactions energy: -498.745 where: short stacking energy: -176.001 Base-Backbone interact. energy: 2.319 local terms energy: -195.339240 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -28.169 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: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -594.427814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.427814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.427814 (E_RNA) where: Base-Base interactions energy: -399.604 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.323 local terms energy: -194.500916 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -547.940419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.940419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.940419 (E_RNA) where: Base-Base interactions energy: -359.650 where: short stacking energy: -156.578 Base-Backbone interact. energy: 3.170 local terms energy: -191.460412 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -464.684560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.684560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.684560 (E_RNA) where: Base-Base interactions energy: -303.314 where: short stacking energy: -130.889 Base-Backbone interact. energy: -1.072 local terms energy: -160.299054 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -16.943 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: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -409.435434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.435434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.435434 (E_RNA) where: Base-Base interactions energy: -263.905 where: short stacking energy: -112.871 Base-Backbone interact. energy: -1.437 local terms energy: -144.094059 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -388.245396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.245396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.245396 (E_RNA) where: Base-Base interactions energy: -239.003 where: short stacking energy: -93.018 Base-Backbone interact. energy: -1.605 local terms energy: -147.636815 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -267.357055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.357055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.357055 (E_RNA) where: Base-Base interactions energy: -122.452 where: short stacking energy: -63.361 Base-Backbone interact. energy: 0.181 local terms energy: -145.086788 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -794.032925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.032925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.032925 (E_RNA) where: Base-Base interactions energy: -559.479 where: short stacking energy: -205.985 Base-Backbone interact. energy: -0.186 local terms energy: -234.368372 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -59.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -774.795369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.795369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.795369 (E_RNA) where: Base-Base interactions energy: -548.008 where: short stacking energy: -210.019 Base-Backbone interact. energy: -1.213 local terms energy: -225.574720 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -59.117 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: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -719.971381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.971381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.971381 (E_RNA) where: Base-Base interactions energy: -511.625 where: short stacking energy: -181.334 Base-Backbone interact. energy: -0.137 local terms energy: -208.209223 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -689.815100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.815100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.815100 (E_RNA) where: Base-Base interactions energy: -471.289 where: short stacking energy: -165.479 Base-Backbone interact. energy: -1.130 local terms energy: -217.395696 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -585.197540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.197540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.197540 (E_RNA) where: Base-Base interactions energy: -392.444 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.243 local terms energy: -192.510905 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -44.270 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: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -593.001993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.001993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001993 (E_RNA) where: Base-Base interactions energy: -400.355 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.538 local terms energy: -192.109233 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -442.524588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.524588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.524588 (E_RNA) where: Base-Base interactions energy: -266.620 where: short stacking energy: -110.289 Base-Backbone interact. energy: -0.855 local terms energy: -175.049863 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -392.071587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.071587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.071587 (E_RNA) where: Base-Base interactions energy: -252.889 where: short stacking energy: -109.196 Base-Backbone interact. energy: -1.917 local terms energy: -137.265361 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -405.069808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.069808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.069808 (E_RNA) where: Base-Base interactions energy: -261.417 where: short stacking energy: -117.951 Base-Backbone interact. energy: -0.590 local terms energy: -143.062550 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -283.851419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.851419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.851419 (E_RNA) where: Base-Base interactions energy: -145.336 where: short stacking energy: -85.017 Base-Backbone interact. energy: -0.403 local terms energy: -138.112159 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -808.539118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.539118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.539118 (E_RNA) where: Base-Base interactions energy: -567.063 where: short stacking energy: -199.844 Base-Backbone interact. energy: -1.771 local terms energy: -239.704543 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -65.624 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -756.179867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.179867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.179867 (E_RNA) where: Base-Base interactions energy: -531.221 where: short stacking energy: -220.171 Base-Backbone interact. energy: -1.651 local terms energy: -223.307399 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -57.956 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -724.742071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.742071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.742071 (E_RNA) where: Base-Base interactions energy: -518.714 where: short stacking energy: -195.674 Base-Backbone interact. energy: -1.531 local terms energy: -204.497368 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -55.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -675.362760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.362760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.362760 (E_RNA) where: Base-Base interactions energy: -469.725 where: short stacking energy: -181.409 Base-Backbone interact. energy: -1.229 local terms energy: -204.408565 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -57.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -597.869469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.869469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.869469 (E_RNA) where: Base-Base interactions energy: -405.487 where: short stacking energy: -165.003 Base-Backbone interact. energy: -1.031 local terms energy: -191.351835 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -46.374 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: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -596.129422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.129422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.129422 (E_RNA) where: Base-Base interactions energy: -401.053 where: short stacking energy: -173.256 Base-Backbone interact. energy: 2.305 local terms energy: -197.381045 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -403.960439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.960439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.960439 (E_RNA) where: Base-Base interactions energy: -242.995 where: short stacking energy: -95.948 Base-Backbone interact. energy: -2.346 local terms energy: -158.619444 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -13.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -439.224895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.224895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.224895 (E_RNA) where: Base-Base interactions energy: -275.339 where: short stacking energy: -118.924 Base-Backbone interact. energy: 0.523 local terms energy: -164.408388 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -421.578493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.578493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.578493 (E_RNA) where: Base-Base interactions energy: -263.960 where: short stacking energy: -110.017 Base-Backbone interact. energy: -0.716 local terms energy: -156.902090 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -259.160152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.160152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.160152 (E_RNA) where: Base-Base interactions energy: -122.514 where: short stacking energy: -76.854 Base-Backbone interact. energy: -0.705 local terms energy: -135.940897 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: 0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -802.863814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.863814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.863814 (E_RNA) where: Base-Base interactions energy: -565.271 where: short stacking energy: -215.121 Base-Backbone interact. energy: 3.407 local terms energy: -240.999752 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -779.647462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.647462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.647462 (E_RNA) where: Base-Base interactions energy: -543.971 where: short stacking energy: -202.354 Base-Backbone interact. energy: -0.032 local terms energy: -235.643806 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -60.000 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -728.595794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.595794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.595794 (E_RNA) where: Base-Base interactions energy: -497.466 where: short stacking energy: -188.803 Base-Backbone interact. energy: 1.760 local terms energy: -232.889755 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -55.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -705.900258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.900258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.900258 (E_RNA) where: Base-Base interactions energy: -513.537 where: short stacking energy: -191.435 Base-Backbone interact. energy: -0.855 local terms energy: -191.508411 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -640.642688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.642688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.642688 (E_RNA) where: Base-Base interactions energy: -438.083 where: short stacking energy: -172.125 Base-Backbone interact. energy: -0.477 local terms energy: -202.081991 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -574.188066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.188066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.188066 (E_RNA) where: Base-Base interactions energy: -381.877 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.759 local terms energy: -191.551677 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -432.748338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.748338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.748338 (E_RNA) where: Base-Base interactions energy: -268.320 where: short stacking energy: -112.245 Base-Backbone interact. energy: -1.152 local terms energy: -163.276451 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -386.312486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.312486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.312486 (E_RNA) where: Base-Base interactions energy: -219.133 where: short stacking energy: -110.411 Base-Backbone interact. energy: -0.994 local terms energy: -166.184827 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -398.910048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.910048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.910048 (E_RNA) where: Base-Base interactions energy: -261.127 where: short stacking energy: -114.555 Base-Backbone interact. energy: -1.887 local terms energy: -135.896182 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -255.465626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.465626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.465626 (E_RNA) where: Base-Base interactions energy: -114.889 where: short stacking energy: -73.231 Base-Backbone interact. energy: -0.092 local terms energy: -140.484598 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -810.893279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.893279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.893279 (E_RNA) where: Base-Base interactions energy: -584.491 where: short stacking energy: -207.862 Base-Backbone interact. energy: -1.584 local terms energy: -224.818251 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -790.715554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.715554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.715554 (E_RNA) where: Base-Base interactions energy: -554.106 where: short stacking energy: -225.040 Base-Backbone interact. energy: -1.103 local terms energy: -235.506743 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -71.193 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -710.257163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.257163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.257163 (E_RNA) where: Base-Base interactions energy: -496.610 where: short stacking energy: -182.115 Base-Backbone interact. energy: -0.378 local terms energy: -213.268982 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -715.479966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.479966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.479966 (E_RNA) where: Base-Base interactions energy: -503.171 where: short stacking energy: -185.776 Base-Backbone interact. energy: -0.577 local terms energy: -211.732138 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -640.294935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.294935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.294935 (E_RNA) where: Base-Base interactions energy: -428.322 where: short stacking energy: -180.765 Base-Backbone interact. energy: -0.758 local terms energy: -211.215000 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -500.848241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.848241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.848241 (E_RNA) where: Base-Base interactions energy: -321.055 where: short stacking energy: -139.669 Base-Backbone interact. energy: -1.657 local terms energy: -178.136704 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -457.938180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.938180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.938180 (E_RNA) where: Base-Base interactions energy: -289.803 where: short stacking energy: -130.816 Base-Backbone interact. energy: 0.150 local terms energy: -168.285199 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -27.391 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: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -400.275057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.275057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.275057 (E_RNA) where: Base-Base interactions energy: -240.776 where: short stacking energy: -89.685 Base-Backbone interact. energy: -0.831 local terms energy: -158.667290 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -14.776 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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -356.477913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.477913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.477913 (E_RNA) where: Base-Base interactions energy: -207.444 where: short stacking energy: -90.401 Base-Backbone interact. energy: -2.824 local terms energy: -146.209212 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -257.328323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.328323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.328323 (E_RNA) where: Base-Base interactions energy: -120.606 where: short stacking energy: -76.373 Base-Backbone interact. energy: -0.441 local terms energy: -136.281253 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -19.795 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) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -807.188237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.188237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.188237 (E_RNA) where: Base-Base interactions energy: -567.276 where: short stacking energy: -203.574 Base-Backbone interact. energy: 1.939 local terms energy: -241.850895 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -59.918 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: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -790.152925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.152925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.152925 (E_RNA) where: Base-Base interactions energy: -559.379 where: short stacking energy: -212.654 Base-Backbone interact. energy: -0.050 local terms energy: -230.723928 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -63.352 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: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -706.051455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.051455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.051455 (E_RNA) where: Base-Base interactions energy: -475.769 where: short stacking energy: -185.117 Base-Backbone interact. energy: -1.713 local terms energy: -228.569347 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -58.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -695.592979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.592979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.592979 (E_RNA) where: Base-Base interactions energy: -498.876 where: short stacking energy: -181.304 Base-Backbone interact. energy: -1.804 local terms energy: -194.913037 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -53.880 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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -663.362045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.362045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.362045 (E_RNA) where: Base-Base interactions energy: -459.368 where: short stacking energy: -194.699 Base-Backbone interact. energy: -0.892 local terms energy: -203.101920 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -53.237 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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -473.905450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.905450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.905450 (E_RNA) where: Base-Base interactions energy: -313.286 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.177 local terms energy: -160.443202 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -29.722 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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -439.875261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.875261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.875261 (E_RNA) where: Base-Base interactions energy: -284.195 where: short stacking energy: -117.108 Base-Backbone interact. energy: -1.550 local terms energy: -154.130770 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -390.785482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.785482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.785482 (E_RNA) where: Base-Base interactions energy: -240.636 where: short stacking energy: -113.813 Base-Backbone interact. energy: -1.454 local terms energy: -148.696005 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -16.797 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: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -357.375645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.375645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.375645 (E_RNA) where: Base-Base interactions energy: -192.188 where: short stacking energy: -77.569 Base-Backbone interact. energy: 2.119 local terms energy: -167.305859 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -280.755466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.755466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.755466 (E_RNA) where: Base-Base interactions energy: -143.630 where: short stacking energy: -80.292 Base-Backbone interact. energy: 1.778 local terms energy: -138.903057 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -797.649992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.649992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.649992 (E_RNA) where: Base-Base interactions energy: -569.082 where: short stacking energy: -203.809 Base-Backbone interact. energy: -0.700 local terms energy: -227.868713 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -37.263 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: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -797.264442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.264442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.264442 (E_RNA) where: Base-Base interactions energy: -571.752 where: short stacking energy: -220.503 Base-Backbone interact. energy: -1.325 local terms energy: -224.188027 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -66.909 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: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -719.445356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.445356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.445356 (E_RNA) where: Base-Base interactions energy: -509.507 where: short stacking energy: -194.512 Base-Backbone interact. energy: 2.398 local terms energy: -212.336265 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -695.793003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.793003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.793003 (E_RNA) where: Base-Base interactions energy: -483.669 where: short stacking energy: -177.027 Base-Backbone interact. energy: -1.958 local terms energy: -210.165972 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -622.425587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.425587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.425587 (E_RNA) where: Base-Base interactions energy: -428.836 where: short stacking energy: -174.790 Base-Backbone interact. energy: 1.371 local terms energy: -194.960627 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -507.427262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.427262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.427262 (E_RNA) where: Base-Base interactions energy: -316.096 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.452 local terms energy: -190.880169 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -446.371382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.371382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.371382 (E_RNA) where: Base-Base interactions energy: -269.381 where: short stacking energy: -128.346 Base-Backbone interact. energy: 0.152 local terms energy: -177.142344 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -429.057154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.057154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.057154 (E_RNA) where: Base-Base interactions energy: -265.843 where: short stacking energy: -106.859 Base-Backbone interact. energy: -0.403 local terms energy: -162.811554 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -337.459270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.459270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.459270 (E_RNA) where: Base-Base interactions energy: -190.789 where: short stacking energy: -73.786 Base-Backbone interact. energy: -1.848 local terms energy: -144.822810 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -2.314 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: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -273.769379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.769379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.769379 (E_RNA) where: Base-Base interactions energy: -140.467 where: short stacking energy: -78.056 Base-Backbone interact. energy: -0.796 local terms energy: -132.506256 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -8.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -803.874836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.874836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.874836 (E_RNA) where: Base-Base interactions energy: -576.609 where: short stacking energy: -215.287 Base-Backbone interact. energy: 2.654 local terms energy: -229.920077 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -62.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -778.272164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.272164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.272164 (E_RNA) where: Base-Base interactions energy: -548.290 where: short stacking energy: -199.390 Base-Backbone interact. energy: -1.053 local terms energy: -228.928946 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -55.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -752.985709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.985709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.985709 (E_RNA) where: Base-Base interactions energy: -513.578 where: short stacking energy: -190.659 Base-Backbone interact. energy: -2.462 local terms energy: -236.946278 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -677.980511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.980511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.980511 (E_RNA) where: Base-Base interactions energy: -483.658 where: short stacking energy: -185.663 Base-Backbone interact. energy: -1.046 local terms energy: -193.276068 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -635.775601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.775601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.775601 (E_RNA) where: Base-Base interactions energy: -422.436 where: short stacking energy: -169.615 Base-Backbone interact. energy: -1.120 local terms energy: -212.219906 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -480.874948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.874948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.874948 (E_RNA) where: Base-Base interactions energy: -280.472 where: short stacking energy: -138.824 Base-Backbone interact. energy: -0.302 local terms energy: -200.100750 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -33.176 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: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -434.586326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.586326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.586326 (E_RNA) where: Base-Base interactions energy: -258.287 where: short stacking energy: -110.944 Base-Backbone interact. energy: 0.855 local terms energy: -177.153972 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -367.827952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.827952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.827952 (E_RNA) where: Base-Base interactions energy: -222.653 where: short stacking energy: -102.436 Base-Backbone interact. energy: -1.269 local terms energy: -143.906239 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -362.130686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.130686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.130686 (E_RNA) where: Base-Base interactions energy: -203.598 where: short stacking energy: -104.878 Base-Backbone interact. energy: -1.018 local terms energy: -157.514788 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -12.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -267.415425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.415425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.415425 (E_RNA) where: Base-Base interactions energy: -150.443 where: short stacking energy: -73.216 Base-Backbone interact. energy: 0.231 local terms energy: -117.204157 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -25.633 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: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -790.242372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.242372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.242372 (E_RNA) where: Base-Base interactions energy: -569.038 where: short stacking energy: -216.409 Base-Backbone interact. energy: 0.695 local terms energy: -221.899246 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -58.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -788.131206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.131206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.131206 (E_RNA) where: Base-Base interactions energy: -571.894 where: short stacking energy: -200.024 Base-Backbone interact. energy: -0.705 local terms energy: -215.532686 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -33.718 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: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -744.864217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.864217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.864217 (E_RNA) where: Base-Base interactions energy: -517.668 where: short stacking energy: -201.907 Base-Backbone interact. energy: 4.083 local terms energy: -231.279026 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -59.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -639.565258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.565258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.565258 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -176.861 Base-Backbone interact. energy: -2.363 local terms energy: -212.482592 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -23.164 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: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -674.814661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.814661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.814661 (E_RNA) where: Base-Base interactions energy: -470.180 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.299 local terms energy: -204.335762 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -465.572597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.572597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.572597 (E_RNA) where: Base-Base interactions energy: -291.778 where: short stacking energy: -143.320 Base-Backbone interact. energy: -1.549 local terms energy: -172.245842 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -444.792622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.792622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.792622 (E_RNA) where: Base-Base interactions energy: -274.673 where: short stacking energy: -136.798 Base-Backbone interact. energy: 1.427 local terms energy: -171.546776 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -28.741 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: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -390.214685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.214685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.214685 (E_RNA) where: Base-Base interactions energy: -233.292 where: short stacking energy: -108.642 Base-Backbone interact. energy: -2.055 local terms energy: -154.867858 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -359.116993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.116993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.116993 (E_RNA) where: Base-Base interactions energy: -216.592 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.632 local terms energy: -141.893150 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -7.180 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: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -281.675228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.675228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.675228 (E_RNA) where: Base-Base interactions energy: -149.603 where: short stacking energy: -67.367 Base-Backbone interact. energy: -0.568 local terms energy: -131.504636 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -788.988882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.988882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.988882 (E_RNA) where: Base-Base interactions energy: -568.991 where: short stacking energy: -206.641 Base-Backbone interact. energy: -1.460 local terms energy: -218.538058 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -56.915 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: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -789.371444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.371444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.371444 (E_RNA) where: Base-Base interactions energy: -569.559 where: short stacking energy: -212.153 Base-Backbone interact. energy: 0.889 local terms energy: -220.702094 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -56.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -763.417761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.417761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.417761 (E_RNA) where: Base-Base interactions energy: -530.237 where: short stacking energy: -198.247 Base-Backbone interact. energy: -2.778 local terms energy: -230.402718 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -57.605 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: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -643.455610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.455610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.455610 (E_RNA) where: Base-Base interactions energy: -457.146 where: short stacking energy: -176.856 Base-Backbone interact. energy: -0.748 local terms energy: -185.561383 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -669.332524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.332524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.332524 (E_RNA) where: Base-Base interactions energy: -470.869 where: short stacking energy: -168.886 Base-Backbone interact. energy: -2.265 local terms energy: -196.198834 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -41.475 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: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -486.200014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.200014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.200014 (E_RNA) where: Base-Base interactions energy: -314.651 where: short stacking energy: -139.650 Base-Backbone interact. energy: -0.774 local terms energy: -170.775014 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -434.270509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.270509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.270509 (E_RNA) where: Base-Base interactions energy: -292.606 where: short stacking energy: -112.539 Base-Backbone interact. energy: -2.114 local terms energy: -139.549783 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -436.671054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.671054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.671054 (E_RNA) where: Base-Base interactions energy: -270.359 where: short stacking energy: -118.156 Base-Backbone interact. energy: 0.959 local terms energy: -167.271718 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -17.763 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: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -363.226877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.226877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.226877 (E_RNA) where: Base-Base interactions energy: -225.199 where: short stacking energy: -98.272 Base-Backbone interact. energy: -0.878 local terms energy: -137.149218 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -283.657913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.657913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.657913 (E_RNA) where: Base-Base interactions energy: -136.006 where: short stacking energy: -82.717 Base-Backbone interact. energy: -0.401 local terms energy: -147.250818 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -798.282083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.282083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.282083 (E_RNA) where: Base-Base interactions energy: -575.624 where: short stacking energy: -207.510 Base-Backbone interact. energy: 0.505 local terms energy: -223.162929 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -61.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -782.740219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.740219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.740219 (E_RNA) where: Base-Base interactions energy: -560.803 where: short stacking energy: -193.403 Base-Backbone interact. energy: -1.715 local terms energy: -220.221593 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -749.798050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.798050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.798050 (E_RNA) where: Base-Base interactions energy: -536.371 where: short stacking energy: -187.047 Base-Backbone interact. energy: -1.667 local terms energy: -211.760636 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -25.502 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: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -664.519112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.519112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.519112 (E_RNA) where: Base-Base interactions energy: -469.917 where: short stacking energy: -178.228 Base-Backbone interact. energy: -0.946 local terms energy: -193.656465 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -626.017721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.017721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.017721 (E_RNA) where: Base-Base interactions energy: -423.686 where: short stacking energy: -174.633 Base-Backbone interact. energy: 0.697 local terms energy: -203.028859 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -53.444 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: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -538.133637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.133637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.133637 (E_RNA) where: Base-Base interactions energy: -342.259 where: short stacking energy: -169.886 Base-Backbone interact. energy: -1.722 local terms energy: -194.152797 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -42.256 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: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -413.255686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.255686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.255686 (E_RNA) where: Base-Base interactions energy: -245.018 where: short stacking energy: -116.065 Base-Backbone interact. energy: -1.978 local terms energy: -166.259872 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -32.301 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: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -372.638063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.638063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.638063 (E_RNA) where: Base-Base interactions energy: -212.390 where: short stacking energy: -112.941 Base-Backbone interact. energy: -0.360 local terms energy: -159.888466 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -20.372 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: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -443.796436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.796436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.796436 (E_RNA) where: Base-Base interactions energy: -281.224 where: short stacking energy: -140.778 Base-Backbone interact. energy: 0.135 local terms energy: -162.707265 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -290.861906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.861906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.861906 (E_RNA) where: Base-Base interactions energy: -148.065 where: short stacking energy: -66.224 Base-Backbone interact. energy: 4.931 local terms energy: -147.728114 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -799.994563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.994563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.994563 (E_RNA) where: Base-Base interactions energy: -561.283 where: short stacking energy: -232.725 Base-Backbone interact. energy: 0.863 local terms energy: -239.574025 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -794.690689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.690689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.690689 (E_RNA) where: Base-Base interactions energy: -560.118 where: short stacking energy: -197.850 Base-Backbone interact. energy: -0.146 local terms energy: -234.427016 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -767.273262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.273262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.273262 (E_RNA) where: Base-Base interactions energy: -536.246 where: short stacking energy: -195.650 Base-Backbone interact. energy: -0.859 local terms energy: -230.168933 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -59.970 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: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -671.727127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.727127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.727127 (E_RNA) where: Base-Base interactions energy: -474.455 where: short stacking energy: -177.756 Base-Backbone interact. energy: -1.455 local terms energy: -195.816355 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -43.957 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: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -603.113565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.113565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.113565 (E_RNA) where: Base-Base interactions energy: -408.468 where: short stacking energy: -175.164 Base-Backbone interact. energy: 0.963 local terms energy: -195.608904 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -513.609739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.609739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.609739 (E_RNA) where: Base-Base interactions energy: -327.973 where: short stacking energy: -138.757 Base-Backbone interact. energy: -2.267 local terms energy: -183.369412 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -441.290304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.290304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.290304 (E_RNA) where: Base-Base interactions energy: -274.058 where: short stacking energy: -131.936 Base-Backbone interact. energy: -1.620 local terms energy: -165.612931 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -22.678 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: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -358.428224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.428224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.428224 (E_RNA) where: Base-Base interactions energy: -217.749 where: short stacking energy: -102.182 Base-Backbone interact. energy: 1.477 local terms energy: -142.156448 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -387.272352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.272352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.272352 (E_RNA) where: Base-Base interactions energy: -235.306 where: short stacking energy: -103.283 Base-Backbone interact. energy: -1.482 local terms energy: -150.485097 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -279.431946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.431946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.431946 (E_RNA) where: Base-Base interactions energy: -149.940 where: short stacking energy: -63.099 Base-Backbone interact. energy: 1.464 local terms energy: -130.956190 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -811.663336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.663336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.663336 (E_RNA) where: Base-Base interactions energy: -564.966 where: short stacking energy: -217.420 Base-Backbone interact. energy: 1.131 local terms energy: -247.828408 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -65.047 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -783.254445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.254445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.254445 (E_RNA) where: Base-Base interactions energy: -556.182 where: short stacking energy: -206.884 Base-Backbone interact. energy: -0.682 local terms energy: -226.390183 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -757.613830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.613830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.613830 (E_RNA) where: Base-Base interactions energy: -555.479 where: short stacking energy: -204.713 Base-Backbone interact. energy: -1.924 local terms energy: -200.210757 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -612.234127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.234127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.234127 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -159.529 Base-Backbone interact. energy: -2.199 local terms energy: -201.264969 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -652.087292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.087292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.087292 (E_RNA) where: Base-Base interactions energy: -449.432 where: short stacking energy: -167.280 Base-Backbone interact. energy: -1.181 local terms energy: -201.474253 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -525.295087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.295087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.295087 (E_RNA) where: Base-Base interactions energy: -356.915 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.906 local terms energy: -167.474358 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -442.820531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.820531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.820531 (E_RNA) where: Base-Base interactions energy: -276.224 where: short stacking energy: -135.320 Base-Backbone interact. energy: -0.539 local terms energy: -166.057653 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -26.752 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: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -447.194694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.194694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.194694 (E_RNA) where: Base-Base interactions energy: -275.266 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.635 local terms energy: -171.294249 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -392.501546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.501546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.501546 (E_RNA) where: Base-Base interactions energy: -242.024 where: short stacking energy: -105.089 Base-Backbone interact. energy: 0.000 local terms energy: -150.478330 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -15.702 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: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -303.048263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.048263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.048263 (E_RNA) where: Base-Base interactions energy: -149.448 where: short stacking energy: -84.673 Base-Backbone interact. energy: -1.007 local terms energy: -152.592801 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -801.809183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.809183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.809183 (E_RNA) where: Base-Base interactions energy: -567.849 where: short stacking energy: -231.082 Base-Backbone interact. energy: 0.937 local terms energy: -234.897456 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -69.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -794.376692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.376692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.376692 (E_RNA) where: Base-Base interactions energy: -566.947 where: short stacking energy: -200.446 Base-Backbone interact. energy: -0.269 local terms energy: -227.160481 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -55.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -762.821428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.821428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.821428 (E_RNA) where: Base-Base interactions energy: -541.984 where: short stacking energy: -201.766 Base-Backbone interact. energy: -1.522 local terms energy: -219.315876 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -56.612 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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -629.594777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.594777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.594777 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -156.383 Base-Backbone interact. energy: 0.192 local terms energy: -189.883980 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -35.473 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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -653.364667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.364667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.364667 (E_RNA) where: Base-Base interactions energy: -456.496 where: short stacking energy: -177.810 Base-Backbone interact. energy: 3.154 local terms energy: -200.022634 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -479.890953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.890953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.890953 (E_RNA) where: Base-Base interactions energy: -305.290 where: short stacking energy: -142.959 Base-Backbone interact. energy: -1.007 local terms energy: -173.593990 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -456.675525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.675525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.675525 (E_RNA) where: Base-Base interactions energy: -272.740 where: short stacking energy: -127.312 Base-Backbone interact. energy: 0.695 local terms energy: -184.631081 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -37.934 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: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -392.576022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.576022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.576022 (E_RNA) where: Base-Base interactions energy: -212.287 where: short stacking energy: -103.448 Base-Backbone interact. energy: -0.458 local terms energy: -179.830985 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -19.266 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: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -339.938473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.938473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.938473 (E_RNA) where: Base-Base interactions energy: -202.602 where: short stacking energy: -95.045 Base-Backbone interact. energy: -0.262 local terms energy: -137.074708 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -278.074601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.074601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.074601 (E_RNA) where: Base-Base interactions energy: -126.259 where: short stacking energy: -80.836 Base-Backbone interact. energy: -0.661 local terms energy: -151.153863 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -12.627 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: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -814.100809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.100809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.100809 (E_RNA) where: Base-Base interactions energy: -583.158 where: short stacking energy: -226.094 Base-Backbone interact. energy: 1.773 local terms energy: -232.715770 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -66.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -797.467620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.467620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.467620 (E_RNA) where: Base-Base interactions energy: -570.487 where: short stacking energy: -194.431 Base-Backbone interact. energy: -1.137 local terms energy: -225.842878 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -731.155446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.155446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.155446 (E_RNA) where: Base-Base interactions energy: -519.446 where: short stacking energy: -197.606 Base-Backbone interact. energy: -2.046 local terms energy: -209.663586 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -56.358 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: 407 Temperature: 1.050000 Total energy: -659.959612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.959612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.959612 (E_RNA) where: Base-Base interactions energy: -467.708 where: short stacking energy: -170.861 Base-Backbone interact. energy: 0.090 local terms energy: -192.340921 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -636.316479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.316479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.316479 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.925 local terms energy: -203.585539 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -510.123686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.123686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.123686 (E_RNA) where: Base-Base interactions energy: -328.515 where: short stacking energy: -133.673 Base-Backbone interact. energy: -1.369 local terms energy: -180.239903 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -472.173828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.173828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.173828 (E_RNA) where: Base-Base interactions energy: -299.223 where: short stacking energy: -138.982 Base-Backbone interact. energy: -1.014 local terms energy: -171.937307 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -22.660 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -440.267604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.267604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.267604 (E_RNA) where: Base-Base interactions energy: -261.454 where: short stacking energy: -121.386 Base-Backbone interact. energy: -1.410 local terms energy: -177.403229 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -358.906930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.906930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.906930 (E_RNA) where: Base-Base interactions energy: -206.221 where: short stacking energy: -102.298 Base-Backbone interact. energy: -1.536 local terms energy: -151.149886 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -12.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -258.854450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.854450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.854450 (E_RNA) where: Base-Base interactions energy: -134.757 where: short stacking energy: -68.602 Base-Backbone interact. energy: -0.961 local terms energy: -123.136505 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -803.522761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.522761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.522761 (E_RNA) where: Base-Base interactions energy: -573.733 where: short stacking energy: -220.428 Base-Backbone interact. energy: 1.692 local terms energy: -231.481812 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -65.578 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: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -783.510557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.510557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.510557 (E_RNA) where: Base-Base interactions energy: -558.255 where: short stacking energy: -183.428 Base-Backbone interact. energy: -2.856 local terms energy: -222.399231 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -742.958187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.958187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.958187 (E_RNA) where: Base-Base interactions energy: -523.274 where: short stacking energy: -184.799 Base-Backbone interact. energy: -2.845 local terms energy: -216.838740 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -56.587 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: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -681.000590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.000590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.000590 (E_RNA) where: Base-Base interactions energy: -480.540 where: short stacking energy: -184.452 Base-Backbone interact. energy: 0.621 local terms energy: -201.081823 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -45.897 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: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -592.007483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.007483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.007483 (E_RNA) where: Base-Base interactions energy: -408.775 where: short stacking energy: -147.938 Base-Backbone interact. energy: -2.098 local terms energy: -181.135058 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -511.628267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.628267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.628267 (E_RNA) where: Base-Base interactions energy: -309.119 where: short stacking energy: -145.012 Base-Backbone interact. energy: -1.419 local terms energy: -201.090379 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -448.639546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.639546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.639546 (E_RNA) where: Base-Base interactions energy: -267.165 where: short stacking energy: -112.045 Base-Backbone interact. energy: -1.714 local terms energy: -179.759752 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -385.032673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.032673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.032673 (E_RNA) where: Base-Base interactions energy: -239.648 where: short stacking energy: -105.634 Base-Backbone interact. energy: -0.652 local terms energy: -144.733051 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -365.551109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.551109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.551109 (E_RNA) where: Base-Base interactions energy: -221.270 where: short stacking energy: -109.749 Base-Backbone interact. energy: -1.199 local terms energy: -143.082887 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -196.535954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.535954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.535954 (E_RNA) where: Base-Base interactions energy: -75.499 where: short stacking energy: -68.080 Base-Backbone interact. energy: -0.189 local terms energy: -120.847453 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: 2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -811.968738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.968738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.968738 (E_RNA) where: Base-Base interactions energy: -570.880 where: short stacking energy: -229.558 Base-Backbone interact. energy: -0.365 local terms energy: -240.724474 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -65.213 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: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -776.105134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.105134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.105134 (E_RNA) where: Base-Base interactions energy: -549.852 where: short stacking energy: -207.502 Base-Backbone interact. energy: -0.801 local terms energy: -225.451827 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -57.410 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: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -737.756057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.756057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.756057 (E_RNA) where: Base-Base interactions energy: -519.637 where: short stacking energy: -197.628 Base-Backbone interact. energy: -1.241 local terms energy: -216.877832 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -62.985 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: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -670.573451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.573451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.573451 (E_RNA) where: Base-Base interactions energy: -473.007 where: short stacking energy: -178.572 Base-Backbone interact. energy: -0.689 local terms energy: -196.877633 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -37.235 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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -548.051395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.051395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.051395 (E_RNA) where: Base-Base interactions energy: -363.630 where: short stacking energy: -156.417 Base-Backbone interact. energy: -1.283 local terms energy: -183.138800 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -487.754712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.754712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.754712 (E_RNA) where: Base-Base interactions energy: -306.511 where: short stacking energy: -140.856 Base-Backbone interact. energy: -2.045 local terms energy: -179.198084 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -32.488 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: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -431.135213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.135213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.135213 (E_RNA) where: Base-Base interactions energy: -262.542 where: short stacking energy: -126.623 Base-Backbone interact. energy: 0.527 local terms energy: -169.120688 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -397.885261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.885261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.885261 (E_RNA) where: Base-Base interactions energy: -249.218 where: short stacking energy: -107.185 Base-Backbone interact. energy: -1.380 local terms energy: -147.287719 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -362.056073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.056073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.056073 (E_RNA) where: Base-Base interactions energy: -232.182 where: short stacking energy: -117.712 Base-Backbone interact. energy: -0.190 local terms energy: -129.684017 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -16.271 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: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -193.484706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.484706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.484706 (E_RNA) where: Base-Base interactions energy: -79.815 where: short stacking energy: -57.528 Base-Backbone interact. energy: -0.131 local terms energy: -113.538461 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: 5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -803.881967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.881967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.881967 (E_RNA) where: Base-Base interactions energy: -579.345 where: short stacking energy: -202.344 Base-Backbone interact. energy: -1.710 local terms energy: -222.827147 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -56.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -801.581865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.581865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.581865 (E_RNA) where: Base-Base interactions energy: -571.016 where: short stacking energy: -222.145 Base-Backbone interact. energy: 1.194 local terms energy: -231.760130 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -64.762 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -735.131180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.131180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.131180 (E_RNA) where: Base-Base interactions energy: -531.565 where: short stacking energy: -182.806 Base-Backbone interact. energy: 0.168 local terms energy: -203.733560 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -48.104 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: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -670.335262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.335262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.335262 (E_RNA) where: Base-Base interactions energy: -456.431 where: short stacking energy: -171.391 Base-Backbone interact. energy: 0.251 local terms energy: -214.155336 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -590.858813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.858813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.858813 (E_RNA) where: Base-Base interactions energy: -394.725 where: short stacking energy: -163.902 Base-Backbone interact. energy: 0.355 local terms energy: -196.489122 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -514.893725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.893725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.893725 (E_RNA) where: Base-Base interactions energy: -337.884 where: short stacking energy: -146.426 Base-Backbone interact. energy: -0.665 local terms energy: -176.344916 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -31.432 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: 410 Temperature: 1.200000 Total energy: -412.846144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.846144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.846144 (E_RNA) where: Base-Base interactions energy: -259.932 where: short stacking energy: -115.675 Base-Backbone interact. energy: -1.718 local terms energy: -151.196057 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -379.479264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.479264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.479264 (E_RNA) where: Base-Base interactions energy: -226.754 where: short stacking energy: -108.747 Base-Backbone interact. energy: 0.699 local terms energy: -153.423925 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -344.507554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507554 (E_RNA) where: Base-Base interactions energy: -198.573 where: short stacking energy: -94.300 Base-Backbone interact. energy: 0.878 local terms energy: -146.812648 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -5.945 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: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -190.640739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.640739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.640739 (E_RNA) where: Base-Base interactions energy: -66.670 where: short stacking energy: -41.763 Base-Backbone interact. energy: 1.266 local terms energy: -125.236367 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: 2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -806.859406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.859406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.859406 (E_RNA) where: Base-Base interactions energy: -572.130 where: short stacking energy: -207.087 Base-Backbone interact. energy: -0.823 local terms energy: -233.906838 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -58.743 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: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -791.898403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.898403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.898403 (E_RNA) where: Base-Base interactions energy: -558.225 where: short stacking energy: -216.507 Base-Backbone interact. energy: 1.677 local terms energy: -235.350391 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -723.355182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.355182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.355182 (E_RNA) where: Base-Base interactions energy: -512.841 where: short stacking energy: -199.906 Base-Backbone interact. energy: -2.110 local terms energy: -208.403371 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -53.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -672.277495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.277495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.277495 (E_RNA) where: Base-Base interactions energy: -459.629 where: short stacking energy: -173.432 Base-Backbone interact. energy: -1.455 local terms energy: -211.193321 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -569.207834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.207834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.207834 (E_RNA) where: Base-Base interactions energy: -389.842 where: short stacking energy: -149.495 Base-Backbone interact. energy: 1.177 local terms energy: -180.543568 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -504.538727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.538727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.538727 (E_RNA) where: Base-Base interactions energy: -290.125 where: short stacking energy: -128.817 Base-Backbone interact. energy: -2.664 local terms energy: -211.749262 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -37.225 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: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -364.522651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.522651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.522651 (E_RNA) where: Base-Base interactions energy: -207.818 where: short stacking energy: -92.172 Base-Backbone interact. energy: 2.588 local terms energy: -159.292560 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -379.378148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.378148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.378148 (E_RNA) where: Base-Base interactions energy: -228.573 where: short stacking energy: -106.544 Base-Backbone interact. energy: 4.028 local terms energy: -154.832873 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -10.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -312.288408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.288408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.288408 (E_RNA) where: Base-Base interactions energy: -175.754 where: short stacking energy: -81.632 Base-Backbone interact. energy: -0.717 local terms energy: -135.817280 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -196.154098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.154098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.154098 (E_RNA) where: Base-Base interactions energy: -74.424 where: short stacking energy: -39.665 Base-Backbone interact. energy: -0.322 local terms energy: -121.408060 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: 9.684 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: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -807.490638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.490638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.490638 (E_RNA) where: Base-Base interactions energy: -582.847 where: short stacking energy: -231.056 Base-Backbone interact. energy: 0.723 local terms energy: -225.365816 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -67.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -794.463129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.463129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.463129 (E_RNA) where: Base-Base interactions energy: -572.941 where: short stacking energy: -208.311 Base-Backbone interact. energy: -1.032 local terms energy: -220.490197 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -53.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -729.447554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.447554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.447554 (E_RNA) where: Base-Base interactions energy: -518.588 where: short stacking energy: -199.675 Base-Backbone interact. energy: -1.701 local terms energy: -209.158861 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -56.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -678.726526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.726526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.726526 (E_RNA) where: Base-Base interactions energy: -478.725 where: short stacking energy: -172.642 Base-Backbone interact. energy: -1.956 local terms energy: -198.045254 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -574.475800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.475800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.475800 (E_RNA) where: Base-Base interactions energy: -383.330 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.816 local terms energy: -190.329442 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -524.533957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.533957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.533957 (E_RNA) where: Base-Base interactions energy: -338.709 where: short stacking energy: -146.815 Base-Backbone interact. energy: -1.064 local terms energy: -184.761031 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -395.313875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.313875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.313875 (E_RNA) where: Base-Base interactions energy: -236.822 where: short stacking energy: -103.835 Base-Backbone interact. energy: -0.808 local terms energy: -157.683888 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -359.756639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.756639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.756639 (E_RNA) where: Base-Base interactions energy: -210.061 where: short stacking energy: -89.654 Base-Backbone interact. energy: 0.765 local terms energy: -150.460879 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -19.006 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: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -286.586372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.586372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.586372 (E_RNA) where: Base-Base interactions energy: -154.861 where: short stacking energy: -78.333 Base-Backbone interact. energy: -0.119 local terms energy: -131.606514 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -212.795179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.795179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.795179 (E_RNA) where: Base-Base interactions energy: -69.949 where: short stacking energy: -51.902 Base-Backbone interact. energy: -0.864 local terms energy: -141.981586 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: 4.190 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: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -808.367628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.367628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.367628 (E_RNA) where: Base-Base interactions energy: -575.612 where: short stacking energy: -221.541 Base-Backbone interact. energy: 2.141 local terms energy: -234.896686 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -65.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -777.697700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.697700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.697700 (E_RNA) where: Base-Base interactions energy: -555.789 where: short stacking energy: -194.195 Base-Backbone interact. energy: -1.110 local terms energy: -220.798764 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -744.065183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.065183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.065183 (E_RNA) where: Base-Base interactions energy: -518.517 where: short stacking energy: -193.815 Base-Backbone interact. energy: -1.874 local terms energy: -223.674184 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -54.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -658.734723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.734723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.734723 (E_RNA) where: Base-Base interactions energy: -448.532 where: short stacking energy: -174.177 Base-Backbone interact. energy: -2.970 local terms energy: -207.233364 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -41.044 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: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -586.178630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.178630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178630 (E_RNA) where: Base-Base interactions energy: -408.000 where: short stacking energy: -181.251 Base-Backbone interact. energy: 0.603 local terms energy: -178.781805 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -492.765953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.765953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.765953 (E_RNA) where: Base-Base interactions energy: -309.018 where: short stacking energy: -146.870 Base-Backbone interact. energy: 0.407 local terms energy: -184.154951 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -388.085301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.085301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.085301 (E_RNA) where: Base-Base interactions energy: -234.934 where: short stacking energy: -108.433 Base-Backbone interact. energy: 1.955 local terms energy: -155.106851 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -346.068905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.068905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.068905 (E_RNA) where: Base-Base interactions energy: -203.055 where: short stacking energy: -94.995 Base-Backbone interact. energy: -0.485 local terms energy: -142.528189 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -318.095826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.095826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.095826 (E_RNA) where: Base-Base interactions energy: -162.196 where: short stacking energy: -85.286 Base-Backbone interact. energy: -1.577 local terms energy: -154.323501 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -200.248995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.248995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.248995 (E_RNA) where: Base-Base interactions energy: -78.741 where: short stacking energy: -65.755 Base-Backbone interact. energy: -0.182 local terms energy: -121.325979 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -22.271 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: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -792.943768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.943768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.943768 (E_RNA) where: Base-Base interactions energy: -564.243 where: short stacking energy: -210.437 Base-Backbone interact. energy: -1.460 local terms energy: -227.240105 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -28.799 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: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -784.256726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.256726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.256726 (E_RNA) where: Base-Base interactions energy: -559.201 where: short stacking energy: -211.739 Base-Backbone interact. energy: 1.136 local terms energy: -226.191648 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -62.395 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: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -719.801013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.801013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.801013 (E_RNA) where: Base-Base interactions energy: -499.911 where: short stacking energy: -189.938 Base-Backbone interact. energy: -1.129 local terms energy: -218.760547 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -55.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -654.665893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.665893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.665893 (E_RNA) where: Base-Base interactions energy: -459.499 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.878 local terms energy: -194.289443 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -33.489 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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -575.499344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.499344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.499344 (E_RNA) where: Base-Base interactions energy: -389.096 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.505 local terms energy: -185.897732 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -39.061 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: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -496.957069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.957069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.957069 (E_RNA) where: Base-Base interactions energy: -311.081 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.471 local terms energy: -185.404794 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -399.678496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.678496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.678496 (E_RNA) where: Base-Base interactions energy: -219.995 where: short stacking energy: -112.145 Base-Backbone interact. energy: -0.483 local terms energy: -179.200310 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -26.383 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -397.576393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.576393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.576393 (E_RNA) where: Base-Base interactions energy: -243.908 where: short stacking energy: -118.905 Base-Backbone interact. energy: 4.185 local terms energy: -157.854071 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -13.934 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: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -334.937628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.937628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.937628 (E_RNA) where: Base-Base interactions energy: -183.594 where: short stacking energy: -89.469 Base-Backbone interact. energy: 1.944 local terms energy: -153.287504 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -13.871 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: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -189.809359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.809359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.809359 (E_RNA) where: Base-Base interactions energy: -63.209 where: short stacking energy: -55.374 Base-Backbone interact. energy: -0.627 local terms energy: -125.973948 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -785.807060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.807060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.807060 (E_RNA) where: Base-Base interactions energy: -555.938 where: short stacking energy: -201.354 Base-Backbone interact. energy: -0.289 local terms energy: -229.581030 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -790.033725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.033725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.033725 (E_RNA) where: Base-Base interactions energy: -558.070 where: short stacking energy: -219.818 Base-Backbone interact. energy: 1.112 local terms energy: -233.075943 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -64.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -735.653157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.653157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.653157 (E_RNA) where: Base-Base interactions energy: -512.793 where: short stacking energy: -200.742 Base-Backbone interact. energy: 0.860 local terms energy: -223.719460 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -661.795690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.795690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.795690 (E_RNA) where: Base-Base interactions energy: -479.273 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.076 local terms energy: -182.446303 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -549.923516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.923516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.923516 (E_RNA) where: Base-Base interactions energy: -361.181 where: short stacking energy: -164.283 Base-Backbone interact. energy: 0.102 local terms energy: -188.844348 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -42.218 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: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -501.460265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.460265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.460265 (E_RNA) where: Base-Base interactions energy: -328.939 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.097 local terms energy: -172.424832 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -402.125125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.125125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.125125 (E_RNA) where: Base-Base interactions energy: -236.500 where: short stacking energy: -104.538 Base-Backbone interact. energy: -0.784 local terms energy: -164.841460 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -365.040476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.040476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.040476 (E_RNA) where: Base-Base interactions energy: -212.521 where: short stacking energy: -109.945 Base-Backbone interact. energy: 3.220 local terms energy: -155.739950 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -22.858 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: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -376.113478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.113478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.113478 (E_RNA) where: Base-Base interactions energy: -230.111 where: short stacking energy: -102.622 Base-Backbone interact. energy: -2.231 local terms energy: -143.771220 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -15.355 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: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -196.162956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.162956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.162956 (E_RNA) where: Base-Base interactions energy: -78.684 where: short stacking energy: -53.219 Base-Backbone interact. energy: 0.729 local terms energy: -118.207847 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: 0.638 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: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -799.069140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.069140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.069140 (E_RNA) where: Base-Base interactions energy: -567.692 where: short stacking energy: -220.203 Base-Backbone interact. energy: 1.913 local terms energy: -233.290221 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -769.333348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.333348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.333348 (E_RNA) where: Base-Base interactions energy: -554.213 where: short stacking energy: -184.512 Base-Backbone interact. energy: -2.178 local terms energy: -212.942425 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -51.429 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: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -761.266041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.266041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.266041 (E_RNA) where: Base-Base interactions energy: -552.397 where: short stacking energy: -193.268 Base-Backbone interact. energy: -1.393 local terms energy: -207.475640 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -59.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -663.125632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.125632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.125632 (E_RNA) where: Base-Base interactions energy: -444.282 where: short stacking energy: -164.951 Base-Backbone interact. energy: -2.867 local terms energy: -215.976459 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -582.878001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.878001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.878001 (E_RNA) where: Base-Base interactions energy: -379.848 where: short stacking energy: -165.993 Base-Backbone interact. energy: -2.243 local terms energy: -200.786888 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -43.686 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: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -485.884118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.884118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.884118 (E_RNA) where: Base-Base interactions energy: -312.534 where: short stacking energy: -145.584 Base-Backbone interact. energy: -1.391 local terms energy: -171.959761 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -415.581544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.581544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.581544 (E_RNA) where: Base-Base interactions energy: -237.728 where: short stacking energy: -109.555 Base-Backbone interact. energy: -1.972 local terms energy: -175.881700 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -365.344533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.344533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.344533 (E_RNA) where: Base-Base interactions energy: -201.218 where: short stacking energy: -96.132 Base-Backbone interact. energy: -2.914 local terms energy: -161.212628 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -370.616276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.616276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.616276 (E_RNA) where: Base-Base interactions energy: -218.052 where: short stacking energy: -96.813 Base-Backbone interact. energy: -0.671 local terms energy: -151.892613 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -13.026 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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -190.755399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.755399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.755399 (E_RNA) where: Base-Base interactions energy: -85.003 where: short stacking energy: -56.134 Base-Backbone interact. energy: -0.067 local terms energy: -105.685441 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: 2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -808.379414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.379414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.379414 (E_RNA) where: Base-Base interactions energy: -565.895 where: short stacking energy: -204.664 Base-Backbone interact. energy: -0.726 local terms energy: -241.757766 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -792.088307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.088307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.088307 (E_RNA) where: Base-Base interactions energy: -562.980 where: short stacking energy: -195.247 Base-Backbone interact. energy: -1.369 local terms energy: -227.739223 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -28.391 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: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -772.047843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.047843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.047843 (E_RNA) where: Base-Base interactions energy: -545.177 where: short stacking energy: -191.473 Base-Backbone interact. energy: -1.660 local terms energy: -225.210873 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -671.561051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.561051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.561051 (E_RNA) where: Base-Base interactions energy: -466.747 where: short stacking energy: -180.622 Base-Backbone interact. energy: -0.654 local terms energy: -204.159746 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -30.241 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: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -577.194715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.194715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.194715 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -165.868 Base-Backbone interact. energy: 0.694 local terms energy: -173.510142 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -456.428370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.428370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.428370 (E_RNA) where: Base-Base interactions energy: -278.284 where: short stacking energy: -125.501 Base-Backbone interact. energy: -0.924 local terms energy: -177.220461 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -482.009062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.009062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.009062 (E_RNA) where: Base-Base interactions energy: -302.714 where: short stacking energy: -131.962 Base-Backbone interact. energy: -1.673 local terms energy: -177.622964 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -395.350205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.350205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.350205 (E_RNA) where: Base-Base interactions energy: -239.025 where: short stacking energy: -107.093 Base-Backbone interact. energy: -0.809 local terms energy: -155.517155 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -11.737 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: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -313.448307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.448307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.448307 (E_RNA) where: Base-Base interactions energy: -175.338 where: short stacking energy: -89.971 Base-Backbone interact. energy: -3.470 local terms energy: -134.640440 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -10.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -190.484146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.484146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.484146 (E_RNA) where: Base-Base interactions energy: -61.745 where: short stacking energy: -49.891 Base-Backbone interact. energy: -0.103 local terms energy: -128.636039 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -784.639658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.639658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.639658 (E_RNA) where: Base-Base interactions energy: -554.560 where: short stacking energy: -201.742 Base-Backbone interact. energy: -1.805 local terms energy: -228.274072 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -56.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -787.328929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.328929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.328929 (E_RNA) where: Base-Base interactions energy: -555.759 where: short stacking energy: -212.285 Base-Backbone interact. energy: 0.920 local terms energy: -232.490083 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -63.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -751.610070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.610070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.610070 (E_RNA) where: Base-Base interactions energy: -545.270 where: short stacking energy: -188.759 Base-Backbone interact. energy: -2.906 local terms energy: -203.433621 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -52.222 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: 418 Temperature: 1.050000 Total energy: -677.134046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.134046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.134046 (E_RNA) where: Base-Base interactions energy: -469.842 where: short stacking energy: -185.144 Base-Backbone interact. energy: -2.042 local terms energy: -205.250137 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -47.213 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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -561.764594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.764594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.764594 (E_RNA) where: Base-Base interactions energy: -367.922 where: short stacking energy: -158.173 Base-Backbone interact. energy: -1.180 local terms energy: -192.663007 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -467.093126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.093126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.093126 (E_RNA) where: Base-Base interactions energy: -294.978 where: short stacking energy: -141.179 Base-Backbone interact. energy: -1.423 local terms energy: -170.691665 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -22.942 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: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -450.337681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.337681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.337681 (E_RNA) where: Base-Base interactions energy: -276.652 where: short stacking energy: -129.557 Base-Backbone interact. energy: -1.249 local terms energy: -172.436584 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -413.542647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.542647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.542647 (E_RNA) where: Base-Base interactions energy: -251.064 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.243 local terms energy: -162.235310 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -21.496 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: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -299.684039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.684039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.684039 (E_RNA) where: Base-Base interactions energy: -151.107 where: short stacking energy: -89.498 Base-Backbone interact. energy: -0.832 local terms energy: -147.744853 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -6.456 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: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -193.661078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.661078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.661078 (E_RNA) where: Base-Base interactions energy: -65.526 where: short stacking energy: -55.266 Base-Backbone interact. energy: -0.787 local terms energy: -127.348466 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -803.074805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.074805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.074805 (E_RNA) where: Base-Base interactions energy: -567.546 where: short stacking energy: -207.401 Base-Backbone interact. energy: -1.586 local terms energy: -233.943531 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -788.217300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.217300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.217300 (E_RNA) where: Base-Base interactions energy: -572.877 where: short stacking energy: -208.912 Base-Backbone interact. energy: 3.779 local terms energy: -219.120150 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -50.993 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: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -746.923651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.923651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.923651 (E_RNA) where: Base-Base interactions energy: -535.539 where: short stacking energy: -184.025 Base-Backbone interact. energy: -1.012 local terms energy: -210.372439 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -49.774 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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -674.036368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.036368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.036368 (E_RNA) where: Base-Base interactions energy: -462.713 where: short stacking energy: -183.754 Base-Backbone interact. energy: 1.891 local terms energy: -213.214724 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -53.077 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: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -595.852551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.852551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.852551 (E_RNA) where: Base-Base interactions energy: -377.111 where: short stacking energy: -165.785 Base-Backbone interact. energy: -2.602 local terms energy: -216.139588 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -31.671 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: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -494.215078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.215078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.215078 (E_RNA) where: Base-Base interactions energy: -306.947 where: short stacking energy: -124.835 Base-Backbone interact. energy: -0.808 local terms energy: -186.460201 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -478.179932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.179932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.179932 (E_RNA) where: Base-Base interactions energy: -305.385 where: short stacking energy: -142.116 Base-Backbone interact. energy: -1.016 local terms energy: -171.778666 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -467.459404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.459404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.459404 (E_RNA) where: Base-Base interactions energy: -309.782 where: short stacking energy: -140.025 Base-Backbone interact. energy: -1.347 local terms energy: -156.330490 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -293.319863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.319863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.319863 (E_RNA) where: Base-Base interactions energy: -162.968 where: short stacking energy: -90.253 Base-Backbone interact. energy: -0.992 local terms energy: -129.359449 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -181.096658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.096658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.096658 (E_RNA) where: Base-Base interactions energy: -57.410 where: short stacking energy: -55.571 Base-Backbone interact. energy: -0.529 local terms energy: -123.157783 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: 1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -798.498176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.498176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.498176 (E_RNA) where: Base-Base interactions energy: -566.972 where: short stacking energy: -205.176 Base-Backbone interact. energy: -2.232 local terms energy: -229.294532 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -55.882 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -797.532011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.532011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.532011 (E_RNA) where: Base-Base interactions energy: -566.683 where: short stacking energy: -204.657 Base-Backbone interact. energy: -0.661 local terms energy: -230.188605 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -61.592 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -742.384472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.384472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.384472 (E_RNA) where: Base-Base interactions energy: -525.363 where: short stacking energy: -204.848 Base-Backbone interact. energy: 0.087 local terms energy: -217.108388 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -57.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -676.309880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.309880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.309880 (E_RNA) where: Base-Base interactions energy: -465.311 where: short stacking energy: -172.154 Base-Backbone interact. energy: 0.814 local terms energy: -211.813056 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -588.846874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.846874 (E_RNA) where: Base-Base interactions energy: -408.005 where: short stacking energy: -165.612 Base-Backbone interact. energy: -2.560 local terms energy: -178.282297 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -481.763747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.763747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.763747 (E_RNA) where: Base-Base interactions energy: -299.875 where: short stacking energy: -141.415 Base-Backbone interact. energy: 2.599 local terms energy: -184.488559 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -475.239373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.239373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.239373 (E_RNA) where: Base-Base interactions energy: -312.659 where: short stacking energy: -123.785 Base-Backbone interact. energy: -0.474 local terms energy: -162.107025 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -411.965049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.965049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.965049 (E_RNA) where: Base-Base interactions energy: -263.052 where: short stacking energy: -111.584 Base-Backbone interact. energy: -1.150 local terms energy: -147.763329 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -288.220690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.220690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.220690 (E_RNA) where: Base-Base interactions energy: -155.708 where: short stacking energy: -91.243 Base-Backbone interact. energy: -0.228 local terms energy: -132.284097 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -7.844 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: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -178.694118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.694118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.694118 (E_RNA) where: Base-Base interactions energy: -63.014 where: short stacking energy: -51.330 Base-Backbone interact. energy: -1.296 local terms energy: -114.384355 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: 15.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -790.645311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.645311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.645311 (E_RNA) where: Base-Base interactions energy: -560.863 where: short stacking energy: -183.106 Base-Backbone interact. energy: -2.406 local terms energy: -227.375512 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -776.163577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.163577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.163577 (E_RNA) where: Base-Base interactions energy: -544.328 where: short stacking energy: -214.818 Base-Backbone interact. energy: -1.173 local terms energy: -230.662524 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -63.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -749.579637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.579637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.579637 (E_RNA) where: Base-Base interactions energy: -546.038 where: short stacking energy: -197.787 Base-Backbone interact. energy: -1.021 local terms energy: -202.521035 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -29.348 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: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -606.684568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.684568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.684568 (E_RNA) where: Base-Base interactions energy: -414.401 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.963 local terms energy: -191.320853 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -39.688 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: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -673.262356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.262356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.262356 (E_RNA) where: Base-Base interactions energy: -481.698 where: short stacking energy: -177.125 Base-Backbone interact. energy: -1.611 local terms energy: -189.953267 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -469.678105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.678105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.678105 (E_RNA) where: Base-Base interactions energy: -278.662 where: short stacking energy: -133.897 Base-Backbone interact. energy: -0.429 local terms energy: -190.587342 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -458.595422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.595422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.595422 (E_RNA) where: Base-Base interactions energy: -297.338 where: short stacking energy: -140.091 Base-Backbone interact. energy: 0.631 local terms energy: -161.888864 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -25.303 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: 421 Temperature: 1.250000 Total energy: -426.191484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.191484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.191484 (E_RNA) where: Base-Base interactions energy: -282.821 where: short stacking energy: -115.344 Base-Backbone interact. energy: -0.964 local terms energy: -142.406135 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -16.112 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: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -304.455479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.455479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.455479 (E_RNA) where: Base-Base interactions energy: -159.824 where: short stacking energy: -92.719 Base-Backbone interact. energy: 1.313 local terms energy: -145.943985 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -9.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -230.198192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.198192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.198192 (E_RNA) where: Base-Base interactions energy: -95.228 where: short stacking energy: -52.545 Base-Backbone interact. energy: -0.870 local terms energy: -134.099670 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: 6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -780.208707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.208707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.208707 (E_RNA) where: Base-Base interactions energy: -537.281 where: short stacking energy: -216.830 Base-Backbone interact. energy: -1.250 local terms energy: -241.677320 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -60.453 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: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -774.735869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.735869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.735869 (E_RNA) where: Base-Base interactions energy: -555.564 where: short stacking energy: -207.164 Base-Backbone interact. energy: 0.104 local terms energy: -219.275899 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -26.835 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: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -743.708976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.708976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.708976 (E_RNA) where: Base-Base interactions energy: -519.758 where: short stacking energy: -200.314 Base-Backbone interact. energy: -1.229 local terms energy: -222.721646 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -55.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -621.592335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.592335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.592335 (E_RNA) where: Base-Base interactions energy: -412.655 where: short stacking energy: -165.160 Base-Backbone interact. energy: -1.205 local terms energy: -207.733007 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -680.451725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.451725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.451725 (E_RNA) where: Base-Base interactions energy: -476.784 where: short stacking energy: -188.367 Base-Backbone interact. energy: -0.152 local terms energy: -203.516025 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -476.020055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.020055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.020055 (E_RNA) where: Base-Base interactions energy: -298.302 where: short stacking energy: -133.839 Base-Backbone interact. energy: -1.192 local terms energy: -176.526541 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -465.711718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.711718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.711718 (E_RNA) where: Base-Base interactions energy: -299.302 where: short stacking energy: -148.738 Base-Backbone interact. energy: 2.122 local terms energy: -168.531792 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -429.527405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.527405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.527405 (E_RNA) where: Base-Base interactions energy: -291.719 where: short stacking energy: -121.761 Base-Backbone interact. energy: -0.820 local terms energy: -136.988583 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -11.752 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: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -303.444796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.444796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.444796 (E_RNA) where: Base-Base interactions energy: -159.947 where: short stacking energy: -80.275 Base-Backbone interact. energy: -0.807 local terms energy: -142.691092 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -8.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -260.633005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.633005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.633005 (E_RNA) where: Base-Base interactions energy: -132.011 where: short stacking energy: -79.127 Base-Backbone interact. energy: -1.832 local terms energy: -126.790025 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: 6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -783.400923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.400923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.400923 (E_RNA) where: Base-Base interactions energy: -555.766 where: short stacking energy: -205.575 Base-Backbone interact. energy: -1.023 local terms energy: -226.612636 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -59.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -783.198613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.198613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.198613 (E_RNA) where: Base-Base interactions energy: -556.741 where: short stacking energy: -201.153 Base-Backbone interact. energy: 0.459 local terms energy: -226.916748 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -736.515452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.515452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.515452 (E_RNA) where: Base-Base interactions energy: -512.322 where: short stacking energy: -199.092 Base-Backbone interact. energy: -0.017 local terms energy: -224.176693 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -50.957 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: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -699.396931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.396931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.396931 (E_RNA) where: Base-Base interactions energy: -486.537 where: short stacking energy: -193.574 Base-Backbone interact. energy: -0.364 local terms energy: -212.495268 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -53.850 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: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -643.006011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.006011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.006011 (E_RNA) where: Base-Base interactions energy: -443.595 where: short stacking energy: -179.646 Base-Backbone interact. energy: -1.161 local terms energy: -198.249790 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -500.236784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.236784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.236784 (E_RNA) where: Base-Base interactions energy: -317.094 where: short stacking energy: -143.559 Base-Backbone interact. energy: -2.381 local terms energy: -180.762468 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -459.296105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.296105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.296105 (E_RNA) where: Base-Base interactions energy: -290.143 where: short stacking energy: -129.270 Base-Backbone interact. energy: -0.634 local terms energy: -168.519175 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -420.898480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.898480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.898480 (E_RNA) where: Base-Base interactions energy: -293.902 where: short stacking energy: -117.784 Base-Backbone interact. energy: 0.858 local terms energy: -127.854971 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -287.260707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.260707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.260707 (E_RNA) where: Base-Base interactions energy: -142.193 where: short stacking energy: -70.251 Base-Backbone interact. energy: -0.767 local terms energy: -144.300838 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -9.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -223.422239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.422239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.422239 (E_RNA) where: Base-Base interactions energy: -93.841 where: short stacking energy: -62.599 Base-Backbone interact. energy: -0.868 local terms energy: -128.713892 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -797.917231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.917231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.917231 (E_RNA) where: Base-Base interactions energy: -561.532 where: short stacking energy: -189.490 Base-Backbone interact. energy: -1.225 local terms energy: -235.160160 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -56.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -766.896911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.896911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.896911 (E_RNA) where: Base-Base interactions energy: -557.335 where: short stacking energy: -200.154 Base-Backbone interact. energy: -0.953 local terms energy: -208.609515 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.471 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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -750.888404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.888404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.888404 (E_RNA) where: Base-Base interactions energy: -537.677 where: short stacking energy: -192.463 Base-Backbone interact. energy: -1.468 local terms energy: -211.743578 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -55.384 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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -695.176323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.176323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.176323 (E_RNA) where: Base-Base interactions energy: -484.036 where: short stacking energy: -188.439 Base-Backbone interact. energy: -1.263 local terms energy: -209.876941 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -642.678841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.678841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.678841 (E_RNA) where: Base-Base interactions energy: -438.858 where: short stacking energy: -180.005 Base-Backbone interact. energy: -0.152 local terms energy: -203.668987 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -514.891690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.891690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.891690 (E_RNA) where: Base-Base interactions energy: -320.892 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.003 local terms energy: -193.996529 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -484.617348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.617348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.617348 (E_RNA) where: Base-Base interactions energy: -289.532 where: short stacking energy: -134.632 Base-Backbone interact. energy: 3.106 local terms energy: -198.191579 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -34.703 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: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -384.642010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.642010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.642010 (E_RNA) where: Base-Base interactions energy: -222.666 where: short stacking energy: -104.404 Base-Backbone interact. energy: -0.425 local terms energy: -161.550701 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -13.023 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: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -220.152059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.152059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.152059 (E_RNA) where: Base-Base interactions energy: -84.531 where: short stacking energy: -67.696 Base-Backbone interact. energy: -0.893 local terms energy: -134.728094 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -330.535199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.535199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.535199 (E_RNA) where: Base-Base interactions energy: -206.889 where: short stacking energy: -84.123 Base-Backbone interact. energy: 2.324 local terms energy: -125.970168 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -814.217019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.217019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.217019 (E_RNA) where: Base-Base interactions energy: -576.589 where: short stacking energy: -209.470 Base-Backbone interact. energy: -0.425 local terms energy: -237.203455 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -58.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -774.150818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.150818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.150818 (E_RNA) where: Base-Base interactions energy: -542.557 where: short stacking energy: -198.907 Base-Backbone interact. energy: -1.045 local terms energy: -230.548579 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -29.213 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: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -739.217856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.217856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.217856 (E_RNA) where: Base-Base interactions energy: -515.927 where: short stacking energy: -189.751 Base-Backbone interact. energy: -1.367 local terms energy: -221.923688 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -60.061 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: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -735.029913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.029913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.029913 (E_RNA) where: Base-Base interactions energy: -519.654 where: short stacking energy: -194.142 Base-Backbone interact. energy: -0.095 local terms energy: -215.281437 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -49.156 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: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -671.168841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.168841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.168841 (E_RNA) where: Base-Base interactions energy: -460.349 where: short stacking energy: -186.783 Base-Backbone interact. energy: 1.563 local terms energy: -212.382494 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -29.405 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: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -488.841126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.841126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.841126 (E_RNA) where: Base-Base interactions energy: -306.910 where: short stacking energy: -147.281 Base-Backbone interact. energy: -0.471 local terms energy: -181.460630 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -415.942729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.942729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.942729 (E_RNA) where: Base-Base interactions energy: -261.877 where: short stacking energy: -99.234 Base-Backbone interact. energy: -0.576 local terms energy: -153.489970 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -399.714221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.714221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.714221 (E_RNA) where: Base-Base interactions energy: -245.194 where: short stacking energy: -110.718 Base-Backbone interact. energy: -0.338 local terms energy: -154.181828 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -232.657924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.657924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.657924 (E_RNA) where: Base-Base interactions energy: -83.514 where: short stacking energy: -70.674 Base-Backbone interact. energy: -0.396 local terms energy: -148.748328 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -333.029198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.029198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.029198 (E_RNA) where: Base-Base interactions energy: -171.972 where: short stacking energy: -82.188 Base-Backbone interact. energy: 0.897 local terms energy: -161.954085 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -802.087169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.087169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.087169 (E_RNA) where: Base-Base interactions energy: -567.595 where: short stacking energy: -197.706 Base-Backbone interact. energy: 0.071 local terms energy: -234.563259 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -54.734 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -771.184969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.184969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.184969 (E_RNA) where: Base-Base interactions energy: -544.467 where: short stacking energy: -205.011 Base-Backbone interact. energy: -1.261 local terms energy: -225.456317 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -56.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -743.490868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.490868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.490868 (E_RNA) where: Base-Base interactions energy: -521.651 where: short stacking energy: -200.930 Base-Backbone interact. energy: -1.619 local terms energy: -220.220578 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -718.066861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.066861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.066861 (E_RNA) where: Base-Base interactions energy: -494.050 where: short stacking energy: -185.936 Base-Backbone interact. energy: -0.654 local terms energy: -223.362170 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -54.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -638.826827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.826827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.826827 (E_RNA) where: Base-Base interactions energy: -436.415 where: short stacking energy: -169.088 Base-Backbone interact. energy: -1.094 local terms energy: -201.317709 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -470.780820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.780820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.780820 (E_RNA) where: Base-Base interactions energy: -297.613 where: short stacking energy: -132.680 Base-Backbone interact. energy: 0.202 local terms energy: -173.369819 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -458.436368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.436368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.436368 (E_RNA) where: Base-Base interactions energy: -299.320 where: short stacking energy: -135.595 Base-Backbone interact. energy: 2.521 local terms energy: -161.637277 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -392.110785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.110785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.110785 (E_RNA) where: Base-Base interactions energy: -233.793 where: short stacking energy: -108.511 Base-Backbone interact. energy: -0.751 local terms energy: -157.567183 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -397.870458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.870458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.870458 (E_RNA) where: Base-Base interactions energy: -246.573 where: short stacking energy: -108.500 Base-Backbone interact. energy: -0.740 local terms energy: -150.557855 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -18.818 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: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -185.273279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.273279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.273279 (E_RNA) where: Base-Base interactions energy: -68.935 where: short stacking energy: -56.265 Base-Backbone interact. energy: -1.056 local terms energy: -115.283070 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -804.508334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.508334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.508334 (E_RNA) where: Base-Base interactions energy: -562.542 where: short stacking energy: -209.746 Base-Backbone interact. energy: 2.510 local terms energy: -244.477061 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -57.522 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: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -774.673836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.673836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.673836 (E_RNA) where: Base-Base interactions energy: -554.301 where: short stacking energy: -202.583 Base-Backbone interact. energy: -1.531 local terms energy: -218.842210 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -58.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -750.700772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.700772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.700772 (E_RNA) where: Base-Base interactions energy: -528.124 where: short stacking energy: -198.344 Base-Backbone interact. energy: 0.509 local terms energy: -223.085488 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -59.927 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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -734.241955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.241955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.241955 (E_RNA) where: Base-Base interactions energy: -522.497 where: short stacking energy: -205.271 Base-Backbone interact. energy: -0.872 local terms energy: -210.872614 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -56.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -670.719228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.719228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.719228 (E_RNA) where: Base-Base interactions energy: -462.587 where: short stacking energy: -187.000 Base-Backbone interact. energy: 0.034 local terms energy: -208.166780 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -58.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -484.470823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.470823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.470823 (E_RNA) where: Base-Base interactions energy: -301.245 where: short stacking energy: -140.674 Base-Backbone interact. energy: -1.011 local terms energy: -182.214574 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -477.134802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.134802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.134802 (E_RNA) where: Base-Base interactions energy: -304.377 where: short stacking energy: -144.493 Base-Backbone interact. energy: 1.840 local terms energy: -174.598141 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -397.358052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.358052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.358052 (E_RNA) where: Base-Base interactions energy: -219.364 where: short stacking energy: -97.700 Base-Backbone interact. energy: -0.695 local terms energy: -177.299239 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -19.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -358.638491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.638491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.638491 (E_RNA) where: Base-Base interactions energy: -228.074 where: short stacking energy: -94.093 Base-Backbone interact. energy: 3.511 local terms energy: -134.074651 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -6.532 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: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -203.575838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.575838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.575838 (E_RNA) where: Base-Base interactions energy: -74.871 where: short stacking energy: -57.722 Base-Backbone interact. energy: -1.936 local terms energy: -126.768598 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: 3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -792.966046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.966046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.966046 (E_RNA) where: Base-Base interactions energy: -548.950 where: short stacking energy: -197.240 Base-Backbone interact. energy: -1.772 local terms energy: -242.244111 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -62.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -768.395150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.395150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.395150 (E_RNA) where: Base-Base interactions energy: -556.493 where: short stacking energy: -200.939 Base-Backbone interact. energy: -0.175 local terms energy: -211.727478 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -54.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -758.470232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.470232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.470232 (E_RNA) where: Base-Base interactions energy: -534.454 where: short stacking energy: -205.252 Base-Backbone interact. energy: -1.225 local terms energy: -222.790498 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -65.113 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: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -703.752359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.752359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.752359 (E_RNA) where: Base-Base interactions energy: -508.980 where: short stacking energy: -191.195 Base-Backbone interact. energy: -0.345 local terms energy: -194.428086 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -660.483840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.483840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.483840 (E_RNA) where: Base-Base interactions energy: -447.608 where: short stacking energy: -190.252 Base-Backbone interact. energy: -0.157 local terms energy: -212.718419 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -49.073 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -500.807051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.807051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.807051 (E_RNA) where: Base-Base interactions energy: -318.373 where: short stacking energy: -132.260 Base-Backbone interact. energy: -1.153 local terms energy: -181.281153 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -19.394 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: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -479.276265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.276265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.276265 (E_RNA) where: Base-Base interactions energy: -291.769 where: short stacking energy: -135.752 Base-Backbone interact. energy: -1.016 local terms energy: -186.491097 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -34.165 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: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -406.213879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.213879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.213879 (E_RNA) where: Base-Base interactions energy: -246.280 where: short stacking energy: -113.574 Base-Backbone interact. energy: 1.723 local terms energy: -161.656379 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -15.260 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: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -358.008150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.008150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.008150 (E_RNA) where: Base-Base interactions energy: -213.776 where: short stacking energy: -92.097 Base-Backbone interact. energy: -0.072 local terms energy: -144.159914 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -11.071 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: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -241.446009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.446009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.446009 (E_RNA) where: Base-Base interactions energy: -116.521 where: short stacking energy: -50.253 Base-Backbone interact. energy: -2.343 local terms energy: -122.581606 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: 6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -789.424121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.424121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.424121 (E_RNA) where: Base-Base interactions energy: -558.045 where: short stacking energy: -224.178 Base-Backbone interact. energy: -1.098 local terms energy: -230.280975 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -65.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -790.655740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.655740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.655740 (E_RNA) where: Base-Base interactions energy: -559.730 where: short stacking energy: -215.784 Base-Backbone interact. energy: -1.149 local terms energy: -229.776172 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -758.884668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.884668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.884668 (E_RNA) where: Base-Base interactions energy: -533.748 where: short stacking energy: -198.039 Base-Backbone interact. energy: -1.884 local terms energy: -223.252865 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -692.602920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.602920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.602920 (E_RNA) where: Base-Base interactions energy: -483.898 where: short stacking energy: -192.261 Base-Backbone interact. energy: 5.048 local terms energy: -213.753043 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -55.656 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: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -641.464141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.464141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.464141 (E_RNA) where: Base-Base interactions energy: -435.165 where: short stacking energy: -194.899 Base-Backbone interact. energy: -1.314 local terms energy: -204.985173 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -51.889 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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -582.635525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.635525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.635525 (E_RNA) where: Base-Base interactions energy: -386.206 where: short stacking energy: -154.387 Base-Backbone interact. energy: -1.034 local terms energy: -195.395523 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -486.899982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.899982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.899982 (E_RNA) where: Base-Base interactions energy: -300.525 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.410 local terms energy: -185.964235 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -40.901 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -373.973177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.973177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.973177 (E_RNA) where: Base-Base interactions energy: -217.754 where: short stacking energy: -100.740 Base-Backbone interact. energy: -1.685 local terms energy: -154.533648 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -19.705 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: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -400.998173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.998173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.998173 (E_RNA) where: Base-Base interactions energy: -241.449 where: short stacking energy: -111.006 Base-Backbone interact. energy: -1.451 local terms energy: -158.098140 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -11.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -275.020068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.020068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.020068 (E_RNA) where: Base-Base interactions energy: -136.894 where: short stacking energy: -65.401 Base-Backbone interact. energy: -3.123 local terms energy: -135.002663 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: 1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -790.429307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.429307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.429307 (E_RNA) where: Base-Base interactions energy: -554.589 where: short stacking energy: -215.122 Base-Backbone interact. energy: -0.751 local terms energy: -235.089487 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -63.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -776.383416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.383416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.383416 (E_RNA) where: Base-Base interactions energy: -549.834 where: short stacking energy: -204.151 Base-Backbone interact. energy: -0.978 local terms energy: -225.570694 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -759.617567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.617567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.617567 (E_RNA) where: Base-Base interactions energy: -539.822 where: short stacking energy: -197.289 Base-Backbone interact. energy: -1.936 local terms energy: -217.860061 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -57.157 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: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -699.427460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.427460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.427460 (E_RNA) where: Base-Base interactions energy: -476.307 where: short stacking energy: -192.482 Base-Backbone interact. energy: -2.583 local terms energy: -220.537400 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -55.523 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -628.117984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.117984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.117984 (E_RNA) where: Base-Base interactions energy: -430.529 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.470 local terms energy: -197.118801 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -46.024 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: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -568.093720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.093720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093720 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.599 local terms energy: -184.157952 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -29.981 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: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -429.374461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.374461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.374461 (E_RNA) where: Base-Base interactions energy: -257.081 where: short stacking energy: -121.961 Base-Backbone interact. energy: -1.477 local terms energy: -170.816389 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -28.143 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: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -305.008364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.008364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.008364 (E_RNA) where: Base-Base interactions energy: -170.055 where: short stacking energy: -92.798 Base-Backbone interact. energy: -0.285 local terms energy: -134.668743 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -4.100 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: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -387.056715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.056715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.056715 (E_RNA) where: Base-Base interactions energy: -243.882 where: short stacking energy: -100.909 Base-Backbone interact. energy: 0.560 local terms energy: -143.734672 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -20.419 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: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -303.829015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.829015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.829015 (E_RNA) where: Base-Base interactions energy: -169.166 where: short stacking energy: -83.369 Base-Backbone interact. energy: -0.946 local terms energy: -133.716729 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -0.614 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: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -814.100469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.100469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.100469 (E_RNA) where: Base-Base interactions energy: -572.477 where: short stacking energy: -215.556 Base-Backbone interact. energy: -0.930 local terms energy: -240.693477 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -64.140 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: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -768.691389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.691389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.691389 (E_RNA) where: Base-Base interactions energy: -531.750 where: short stacking energy: -203.142 Base-Backbone interact. energy: -1.589 local terms energy: -235.352328 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -57.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -769.546451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.546451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.546451 (E_RNA) where: Base-Base interactions energy: -550.576 where: short stacking energy: -192.116 Base-Backbone interact. energy: 0.468 local terms energy: -219.438807 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -60.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -688.939114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.939114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.939114 (E_RNA) where: Base-Base interactions energy: -470.528 where: short stacking energy: -186.700 Base-Backbone interact. energy: -2.653 local terms energy: -215.757557 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -55.788 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: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -626.993906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.993906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.993906 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -182.592 Base-Backbone interact. energy: 5.619 local terms energy: -203.835671 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -43.173 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: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -585.857587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.857587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.857587 (E_RNA) where: Base-Base interactions energy: -385.867 where: short stacking energy: -158.563 Base-Backbone interact. energy: -1.143 local terms energy: -198.847643 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -46.178 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: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -399.180210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.180210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.180210 (E_RNA) where: Base-Base interactions energy: -239.590 where: short stacking energy: -113.676 Base-Backbone interact. energy: -1.888 local terms energy: -157.701850 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -20.804 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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -402.344760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.344760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.344760 (E_RNA) where: Base-Base interactions energy: -263.745 where: short stacking energy: -100.195 Base-Backbone interact. energy: -0.572 local terms energy: -138.027928 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -10.616 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -292.606574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.606574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.606574 (E_RNA) where: Base-Base interactions energy: -138.445 where: short stacking energy: -83.403 Base-Backbone interact. energy: -1.380 local terms energy: -152.781752 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -323.942618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.942618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.942618 (E_RNA) where: Base-Base interactions energy: -193.626 where: short stacking energy: -87.489 Base-Backbone interact. energy: -0.983 local terms energy: -129.333276 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -6.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -807.380505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.380505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.380505 (E_RNA) where: Base-Base interactions energy: -567.106 where: short stacking energy: -219.401 Base-Backbone interact. energy: -0.607 local terms energy: -239.667502 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -65.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -755.366279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.366279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.366279 (E_RNA) where: Base-Base interactions energy: -523.584 where: short stacking energy: -201.281 Base-Backbone interact. energy: -0.936 local terms energy: -230.846058 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -61.657 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: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -784.109455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.109455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.109455 (E_RNA) where: Base-Base interactions energy: -556.222 where: short stacking energy: -203.220 Base-Backbone interact. energy: 0.574 local terms energy: -228.461234 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -703.846228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.846228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.846228 (E_RNA) where: Base-Base interactions energy: -489.896 where: short stacking energy: -206.567 Base-Backbone interact. energy: -2.397 local terms energy: -211.552836 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -59.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -610.222619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.222619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.222619 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -173.326 Base-Backbone interact. energy: 1.000 local terms energy: -191.804565 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -42.846 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: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -565.445961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.445961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.445961 (E_RNA) where: Base-Base interactions energy: -382.775 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.806 local terms energy: -181.865092 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -413.385800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.385800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.385800 (E_RNA) where: Base-Base interactions energy: -248.220 where: short stacking energy: -121.674 Base-Backbone interact. energy: -1.160 local terms energy: -164.005210 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -429.135317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.135317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.135317 (E_RNA) where: Base-Base interactions energy: -267.719 where: short stacking energy: -127.376 Base-Backbone interact. energy: -1.116 local terms energy: -160.300259 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -21.078 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: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -311.206069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.206069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.206069 (E_RNA) where: Base-Base interactions energy: -185.865 where: short stacking energy: -77.999 Base-Backbone interact. energy: 0.747 local terms energy: -126.088065 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: 1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -273.893418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.893418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.893418 (E_RNA) where: Base-Base interactions energy: -150.014 where: short stacking energy: -63.529 Base-Backbone interact. energy: -0.315 local terms energy: -123.564245 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -803.357178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.357178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.357178 (E_RNA) where: Base-Base interactions energy: -560.837 where: short stacking energy: -219.603 Base-Backbone interact. energy: -0.139 local terms energy: -242.381193 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -66.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -776.144932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.144932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.144932 (E_RNA) where: Base-Base interactions energy: -562.855 where: short stacking energy: -181.173 Base-Backbone interact. energy: -1.153 local terms energy: -212.137089 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -727.124018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.124018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.124018 (E_RNA) where: Base-Base interactions energy: -503.253 where: short stacking energy: -193.453 Base-Backbone interact. energy: 0.702 local terms energy: -224.572747 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -53.585 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: 433 Temperature: 1.050000 Total energy: -688.453138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.453138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.453138 (E_RNA) where: Base-Base interactions energy: -486.573 where: short stacking energy: -183.732 Base-Backbone interact. energy: -1.100 local terms energy: -200.780445 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -14.584 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: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -603.793495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.793495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.793495 (E_RNA) where: Base-Base interactions energy: -414.512 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.064 local terms energy: -189.217901 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -533.596978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.596978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.596978 (E_RNA) where: Base-Base interactions energy: -374.804 where: short stacking energy: -136.824 Base-Backbone interact. energy: -0.972 local terms energy: -157.820675 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -21.483 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: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -421.392315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.392315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.392315 (E_RNA) where: Base-Base interactions energy: -243.424 where: short stacking energy: -118.376 Base-Backbone interact. energy: -0.456 local terms energy: -177.512963 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -404.925730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.925730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.925730 (E_RNA) where: Base-Base interactions energy: -250.918 where: short stacking energy: -104.070 Base-Backbone interact. energy: -2.296 local terms energy: -151.712175 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -299.489576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.489576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.489576 (E_RNA) where: Base-Base interactions energy: -151.428 where: short stacking energy: -71.100 Base-Backbone interact. energy: -0.567 local terms energy: -147.494007 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -288.252719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.252719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.252719 (E_RNA) where: Base-Base interactions energy: -154.980 where: short stacking energy: -89.756 Base-Backbone interact. energy: 0.412 local terms energy: -133.684683 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -788.586900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.586900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.586900 (E_RNA) where: Base-Base interactions energy: -574.651 where: short stacking energy: -204.319 Base-Backbone interact. energy: 1.178 local terms energy: -215.113632 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -25.114 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: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -786.491824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.491824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.491824 (E_RNA) where: Base-Base interactions energy: -560.075 where: short stacking energy: -216.099 Base-Backbone interact. energy: -3.069 local terms energy: -223.347553 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -61.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -750.571210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.571210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.571210 (E_RNA) where: Base-Base interactions energy: -522.549 where: short stacking energy: -193.242 Base-Backbone interact. energy: -1.265 local terms energy: -226.757032 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -674.491153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.491153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.491153 (E_RNA) where: Base-Base interactions energy: -468.195 where: short stacking energy: -175.450 Base-Backbone interact. energy: -1.193 local terms energy: -205.102720 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -23.725 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: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -564.940183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.940183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.940183 (E_RNA) where: Base-Base interactions energy: -388.681 where: short stacking energy: -165.240 Base-Backbone interact. energy: 1.440 local terms energy: -177.699209 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -39.934 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -580.914995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.914995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.914995 (E_RNA) where: Base-Base interactions energy: -373.105 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.481 local terms energy: -207.329042 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -444.531365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.531365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.531365 (E_RNA) where: Base-Base interactions energy: -256.211 where: short stacking energy: -126.415 Base-Backbone interact. energy: 1.224 local terms energy: -189.543832 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -405.928856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.928856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.928856 (E_RNA) where: Base-Base interactions energy: -262.240 where: short stacking energy: -123.100 Base-Backbone interact. energy: -1.418 local terms energy: -142.270578 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -19.629 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: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -318.128150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.128150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.128150 (E_RNA) where: Base-Base interactions energy: -179.827 where: short stacking energy: -96.164 Base-Backbone interact. energy: -1.026 local terms energy: -137.275763 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -326.191486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.191486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.191486 (E_RNA) where: Base-Base interactions energy: -176.705 where: short stacking energy: -89.524 Base-Backbone interact. energy: -0.425 local terms energy: -149.061942 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -796.302802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.302802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.302802 (E_RNA) where: Base-Base interactions energy: -566.070 where: short stacking energy: -199.592 Base-Backbone interact. energy: -1.929 local terms energy: -228.303908 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -766.403948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.403948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.403948 (E_RNA) where: Base-Base interactions energy: -541.707 where: short stacking energy: -211.682 Base-Backbone interact. energy: -0.889 local terms energy: -223.808490 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -765.098065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.098065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.098065 (E_RNA) where: Base-Base interactions energy: -543.905 where: short stacking energy: -201.660 Base-Backbone interact. energy: -1.981 local terms energy: -219.211891 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -62.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -658.790147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.790147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.790147 (E_RNA) where: Base-Base interactions energy: -451.805 where: short stacking energy: -181.920 Base-Backbone interact. energy: -0.680 local terms energy: -206.304540 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -568.597052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.597052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.597052 (E_RNA) where: Base-Base interactions energy: -382.761 where: short stacking energy: -166.299 Base-Backbone interact. energy: 2.870 local terms energy: -188.706254 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -567.603085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.603085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.603085 (E_RNA) where: Base-Base interactions energy: -380.809 where: short stacking energy: -163.845 Base-Backbone interact. energy: -1.803 local terms energy: -184.991313 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -454.893533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.893533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.893533 (E_RNA) where: Base-Base interactions energy: -284.581 where: short stacking energy: -122.850 Base-Backbone interact. energy: 0.172 local terms energy: -170.485214 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -323.527725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.527725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.527725 (E_RNA) where: Base-Base interactions energy: -184.679 where: short stacking energy: -91.399 Base-Backbone interact. energy: -0.353 local terms energy: -138.496014 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: 1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -366.179602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.179602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.179602 (E_RNA) where: Base-Base interactions energy: -212.507 where: short stacking energy: -108.478 Base-Backbone interact. energy: -0.799 local terms energy: -152.873748 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -22.237 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -284.249060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.249060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.249060 (E_RNA) where: Base-Base interactions energy: -135.165 where: short stacking energy: -64.670 Base-Backbone interact. energy: 1.469 local terms energy: -150.553352 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -793.172676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.172676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.172676 (E_RNA) where: Base-Base interactions energy: -565.818 where: short stacking energy: -217.499 Base-Backbone interact. energy: 1.158 local terms energy: -228.512575 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -67.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -776.457271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.457271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.457271 (E_RNA) where: Base-Base interactions energy: -558.321 where: short stacking energy: -195.836 Base-Backbone interact. energy: -0.806 local terms energy: -217.329741 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -52.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -742.861234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.861234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.861234 (E_RNA) where: Base-Base interactions energy: -522.056 where: short stacking energy: -192.413 Base-Backbone interact. energy: 1.394 local terms energy: -222.199876 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -54.841 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: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -657.210374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.210374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.210374 (E_RNA) where: Base-Base interactions energy: -441.043 where: short stacking energy: -182.549 Base-Backbone interact. energy: -1.239 local terms energy: -214.928420 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -47.925 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: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -582.867192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.867192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.867192 (E_RNA) where: Base-Base interactions energy: -389.897 where: short stacking energy: -161.830 Base-Backbone interact. energy: -1.561 local terms energy: -191.408986 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -546.689450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.689450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.689450 (E_RNA) where: Base-Base interactions energy: -356.803 where: short stacking energy: -144.308 Base-Backbone interact. energy: -0.911 local terms energy: -188.975247 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -439.273649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.273649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.273649 (E_RNA) where: Base-Base interactions energy: -259.964 where: short stacking energy: -140.370 Base-Backbone interact. energy: 1.145 local terms energy: -180.454380 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -39.162 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: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -345.678200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.678200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.678200 (E_RNA) where: Base-Base interactions energy: -186.251 where: short stacking energy: -95.935 Base-Backbone interact. energy: -1.761 local terms energy: -157.665483 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -268.225338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.225338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.225338 (E_RNA) where: Base-Base interactions energy: -128.978 where: short stacking energy: -56.913 Base-Backbone interact. energy: 2.515 local terms energy: -141.761941 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: 5.403 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: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -355.076587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.076587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.076587 (E_RNA) where: Base-Base interactions energy: -227.700 where: short stacking energy: -93.555 Base-Backbone interact. energy: -0.535 local terms energy: -126.841396 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -8.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -802.532350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.532350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.532350 (E_RNA) where: Base-Base interactions energy: -575.886 where: short stacking energy: -212.363 Base-Backbone interact. energy: -0.839 local terms energy: -225.807361 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -63.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -758.598752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.598752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.598752 (E_RNA) where: Base-Base interactions energy: -544.821 where: short stacking energy: -175.902 Base-Backbone interact. energy: -0.710 local terms energy: -213.067859 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -771.836416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.836416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.836416 (E_RNA) where: Base-Base interactions energy: -552.455 where: short stacking energy: -195.511 Base-Backbone interact. energy: -0.948 local terms energy: -218.433200 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -59.008 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: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -658.147442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.147442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.147442 (E_RNA) where: Base-Base interactions energy: -444.284 where: short stacking energy: -185.466 Base-Backbone interact. energy: -1.630 local terms energy: -212.233630 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -53.395 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: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -589.923506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.923506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.923506 (E_RNA) where: Base-Base interactions energy: -405.950 where: short stacking energy: -176.218 Base-Backbone interact. energy: -0.727 local terms energy: -183.245990 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -570.639630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.639630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.639630 (E_RNA) where: Base-Base interactions energy: -384.332 where: short stacking energy: -160.749 Base-Backbone interact. energy: -1.473 local terms energy: -184.834779 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -432.103461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.103461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.103461 (E_RNA) where: Base-Base interactions energy: -274.284 where: short stacking energy: -126.154 Base-Backbone interact. energy: -1.018 local terms energy: -156.801652 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -22.792 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: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -322.967470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.967470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.967470 (E_RNA) where: Base-Base interactions energy: -176.309 where: short stacking energy: -88.603 Base-Backbone interact. energy: 4.612 local terms energy: -151.271225 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -6.845 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: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -292.511286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.511286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.511286 (E_RNA) where: Base-Base interactions energy: -151.728 where: short stacking energy: -79.090 Base-Backbone interact. energy: -1.167 local terms energy: -139.615846 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -353.910128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.910128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.910128 (E_RNA) where: Base-Base interactions energy: -214.172 where: short stacking energy: -85.346 Base-Backbone interact. energy: -0.549 local terms energy: -139.188560 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -798.315993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.315993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.315993 (E_RNA) where: Base-Base interactions energy: -562.182 where: short stacking energy: -214.779 Base-Backbone interact. energy: 2.611 local terms energy: -238.745415 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -63.024 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: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -768.387614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.387614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.387614 (E_RNA) where: Base-Base interactions energy: -552.190 where: short stacking energy: -188.523 Base-Backbone interact. energy: -0.551 local terms energy: -215.647209 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -54.554 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: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -761.261774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.261774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.261774 (E_RNA) where: Base-Base interactions energy: -540.378 where: short stacking energy: -184.783 Base-Backbone interact. energy: -2.883 local terms energy: -218.001092 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -34.207 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -677.027250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.027250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.027250 (E_RNA) where: Base-Base interactions energy: -455.799 where: short stacking energy: -191.295 Base-Backbone interact. energy: -1.562 local terms energy: -219.665737 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -58.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -615.872497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.872497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.872497 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -183.611 Base-Backbone interact. energy: -0.702 local terms energy: -185.255153 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -574.424867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.424867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.424867 (E_RNA) where: Base-Base interactions energy: -375.373 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.728 local terms energy: -198.323409 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -52.755 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: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -431.271857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.271857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.271857 (E_RNA) where: Base-Base interactions energy: -271.641 where: short stacking energy: -129.267 Base-Backbone interact. energy: -0.903 local terms energy: -158.727746 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -298.334477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.334477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.334477 (E_RNA) where: Base-Base interactions energy: -156.679 where: short stacking energy: -109.851 Base-Backbone interact. energy: 1.853 local terms energy: -143.509034 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -17.234 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: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -361.340990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.340990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.340990 (E_RNA) where: Base-Base interactions energy: -223.170 where: short stacking energy: -106.843 Base-Backbone interact. energy: -1.262 local terms energy: -136.909811 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -15.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -267.999327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.999327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.999327 (E_RNA) where: Base-Base interactions energy: -153.413 where: short stacking energy: -76.485 Base-Backbone interact. energy: -1.093 local terms energy: -113.493259 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -13.709 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: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -809.406726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.406726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.406726 (E_RNA) where: Base-Base interactions energy: -559.066 where: short stacking energy: -212.140 Base-Backbone interact. energy: -0.575 local terms energy: -249.765531 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -785.809840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.809840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.809840 (E_RNA) where: Base-Base interactions energy: -564.883 where: short stacking energy: -199.939 Base-Backbone interact. energy: 0.191 local terms energy: -221.118077 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -30.230 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: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -745.207243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.207243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.207243 (E_RNA) where: Base-Base interactions energy: -536.459 where: short stacking energy: -190.943 Base-Backbone interact. energy: -0.053 local terms energy: -208.695203 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -676.056600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.056600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.056600 (E_RNA) where: Base-Base interactions energy: -449.670 where: short stacking energy: -187.622 Base-Backbone interact. energy: -1.499 local terms energy: -224.887342 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -56.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -583.564081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.564081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.564081 (E_RNA) where: Base-Base interactions energy: -396.787 where: short stacking energy: -167.396 Base-Backbone interact. energy: -2.343 local terms energy: -184.434159 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -571.541090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.541090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.541090 (E_RNA) where: Base-Base interactions energy: -389.556 where: short stacking energy: -152.730 Base-Backbone interact. energy: 2.878 local terms energy: -184.863278 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -42.389 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: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -419.765349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.765349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.765349 (E_RNA) where: Base-Base interactions energy: -261.649 where: short stacking energy: -137.726 Base-Backbone interact. energy: -1.344 local terms energy: -156.771753 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -386.826462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.826462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.826462 (E_RNA) where: Base-Base interactions energy: -256.509 where: short stacking energy: -113.882 Base-Backbone interact. energy: 1.900 local terms energy: -132.218143 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -12.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -283.716758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.716758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.716758 (E_RNA) where: Base-Base interactions energy: -141.710 where: short stacking energy: -85.924 Base-Backbone interact. energy: -0.117 local terms energy: -141.889221 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -271.402911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.402911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.402911 (E_RNA) where: Base-Base interactions energy: -134.477 where: short stacking energy: -73.520 Base-Backbone interact. energy: 3.240 local terms energy: -140.165646 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -5.978 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: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -818.120905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.120905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.120905 (E_RNA) where: Base-Base interactions energy: -573.950 where: short stacking energy: -218.571 Base-Backbone interact. energy: -1.093 local terms energy: -243.077763 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -66.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -787.461361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.461361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.461361 (E_RNA) where: Base-Base interactions energy: -557.963 where: short stacking energy: -215.196 Base-Backbone interact. energy: -2.186 local terms energy: -227.312811 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -56.135 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: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -758.363857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.363857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.363857 (E_RNA) where: Base-Base interactions energy: -561.591 where: short stacking energy: -183.463 Base-Backbone interact. energy: -0.431 local terms energy: -196.341869 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -46.597 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: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -688.409488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.409488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.409488 (E_RNA) where: Base-Base interactions energy: -475.678 where: short stacking energy: -198.328 Base-Backbone interact. energy: 2.579 local terms energy: -215.310249 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -59.564 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: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -571.273674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.273674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.273674 (E_RNA) where: Base-Base interactions energy: -394.044 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.288 local terms energy: -176.941666 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -574.594175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.594175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.594175 (E_RNA) where: Base-Base interactions energy: -384.218 where: short stacking energy: -148.649 Base-Backbone interact. energy: -1.163 local terms energy: -189.213475 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -33.080 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: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -411.749375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.749375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.749375 (E_RNA) where: Base-Base interactions energy: -248.256 where: short stacking energy: -118.525 Base-Backbone interact. energy: -0.568 local terms energy: -162.925307 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -367.838548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.838548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.838548 (E_RNA) where: Base-Base interactions energy: -225.881 where: short stacking energy: -108.678 Base-Backbone interact. energy: 1.413 local terms energy: -143.371295 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -14.764 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: 440 Temperature: 1.300000 Total energy: -304.724337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.724337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.724337 (E_RNA) where: Base-Base interactions energy: -161.863 where: short stacking energy: -84.929 Base-Backbone interact. energy: -0.789 local terms energy: -142.072609 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -244.270944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.270944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.270944 (E_RNA) where: Base-Base interactions energy: -134.503 where: short stacking energy: -67.846 Base-Backbone interact. energy: 0.381 local terms energy: -110.148887 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -804.887983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.887983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.887983 (E_RNA) where: Base-Base interactions energy: -563.290 where: short stacking energy: -218.325 Base-Backbone interact. energy: -1.053 local terms energy: -240.545475 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -62.933 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -805.888260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.888260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.888260 (E_RNA) where: Base-Base interactions energy: -578.128 where: short stacking energy: -195.633 Base-Backbone interact. energy: -1.738 local terms energy: -226.022311 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -770.635558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.635558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.635558 (E_RNA) where: Base-Base interactions energy: -545.132 where: short stacking energy: -201.373 Base-Backbone interact. energy: -1.047 local terms energy: -224.457113 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -57.379 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: 441 Temperature: 1.050000 Total energy: -679.741191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.741191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.741191 (E_RNA) where: Base-Base interactions energy: -461.826 where: short stacking energy: -178.528 Base-Backbone interact. energy: -2.735 local terms energy: -215.180546 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -49.165 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: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -576.147559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.147559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.147559 (E_RNA) where: Base-Base interactions energy: -383.432 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.640 local terms energy: -192.075384 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -557.072512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.072512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.072512 (E_RNA) where: Base-Base interactions energy: -374.448 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.613 local terms energy: -182.011258 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -44.657 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: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -399.839643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.839643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.839643 (E_RNA) where: Base-Base interactions energy: -230.305 where: short stacking energy: -106.665 Base-Backbone interact. energy: -0.431 local terms energy: -169.103828 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -454.722959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.722959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.722959 (E_RNA) where: Base-Base interactions energy: -282.059 where: short stacking energy: -122.766 Base-Backbone interact. energy: -1.026 local terms energy: -171.638473 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -305.969131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.969131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.969131 (E_RNA) where: Base-Base interactions energy: -159.727 where: short stacking energy: -82.255 Base-Backbone interact. energy: -1.455 local terms energy: -144.787585 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -9.811 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: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -266.905031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.905031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.905031 (E_RNA) where: Base-Base interactions energy: -133.547 where: short stacking energy: -82.954 Base-Backbone interact. energy: 1.365 local terms energy: -134.722966 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -807.060920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.060920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.060920 (E_RNA) where: Base-Base interactions energy: -574.249 where: short stacking energy: -196.408 Base-Backbone interact. energy: 0.062 local terms energy: -232.873701 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -799.069499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.069499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.069499 (E_RNA) where: Base-Base interactions energy: -565.298 where: short stacking energy: -223.386 Base-Backbone interact. energy: -1.031 local terms energy: -232.739844 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -65.703 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -743.420603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.420603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.420603 (E_RNA) where: Base-Base interactions energy: -533.870 where: short stacking energy: -190.949 Base-Backbone interact. energy: -1.672 local terms energy: -207.877830 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -48.582 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: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -697.738461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.738461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.738461 (E_RNA) where: Base-Base interactions energy: -481.682 where: short stacking energy: -202.344 Base-Backbone interact. energy: 0.038 local terms energy: -216.094540 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -58.639 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: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -602.747217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.747217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.747217 (E_RNA) where: Base-Base interactions energy: -386.579 where: short stacking energy: -164.152 Base-Backbone interact. energy: -1.558 local terms energy: -214.609697 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -545.658099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.658099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.658099 (E_RNA) where: Base-Base interactions energy: -366.550 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.605 local terms energy: -178.502458 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -467.874855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.874855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.874855 (E_RNA) where: Base-Base interactions energy: -295.126 where: short stacking energy: -142.975 Base-Backbone interact. energy: 1.371 local terms energy: -174.119436 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -34.461 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: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -364.957863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.957863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.957863 (E_RNA) where: Base-Base interactions energy: -215.631 where: short stacking energy: -92.872 Base-Backbone interact. energy: -2.734 local terms energy: -146.592929 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -11.179 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: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -334.302774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.302774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.302774 (E_RNA) where: Base-Base interactions energy: -181.339 where: short stacking energy: -95.431 Base-Backbone interact. energy: -1.008 local terms energy: -151.955820 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -16.018 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -254.297540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.297540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.297540 (E_RNA) where: Base-Base interactions energy: -123.996 where: short stacking energy: -64.082 Base-Backbone interact. energy: 0.000 local terms energy: -130.302216 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: 4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -797.295789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.295789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.295789 (E_RNA) where: Base-Base interactions energy: -551.844 where: short stacking energy: -205.382 Base-Backbone interact. energy: -0.774 local terms energy: -244.678350 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -56.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -789.897391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.897391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.897391 (E_RNA) where: Base-Base interactions energy: -575.911 where: short stacking energy: -212.350 Base-Backbone interact. energy: -0.756 local terms energy: -213.230988 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -62.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -771.451480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.451480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.451480 (E_RNA) where: Base-Base interactions energy: -551.958 where: short stacking energy: -191.803 Base-Backbone interact. energy: -1.430 local terms energy: -218.063819 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -59.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -677.218388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.218388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.218388 (E_RNA) where: Base-Base interactions energy: -471.446 where: short stacking energy: -192.154 Base-Backbone interact. energy: 0.681 local terms energy: -206.453213 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -564.389454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.389454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.389454 (E_RNA) where: Base-Base interactions energy: -373.636 where: short stacking energy: -165.370 Base-Backbone interact. energy: -1.705 local terms energy: -189.048094 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -605.034099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.034099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.034099 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.534 local terms energy: -185.483145 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -33.414 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: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -446.703871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.703871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.703871 (E_RNA) where: Base-Base interactions energy: -269.724 where: short stacking energy: -127.119 Base-Backbone interact. energy: -0.566 local terms energy: -176.413886 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -417.518964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.518964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.518964 (E_RNA) where: Base-Base interactions energy: -265.789 where: short stacking energy: -125.810 Base-Backbone interact. energy: -0.455 local terms energy: -151.274616 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -349.120326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.120326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.120326 (E_RNA) where: Base-Base interactions energy: -200.538 where: short stacking energy: -100.271 Base-Backbone interact. energy: -0.208 local terms energy: -148.374655 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -11.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -280.253659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.253659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.253659 (E_RNA) where: Base-Base interactions energy: -150.012 where: short stacking energy: -74.338 Base-Backbone interact. energy: 0.524 local terms energy: -130.766237 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: 4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -820.896737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.896737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.896737 (E_RNA) where: Base-Base interactions energy: -584.086 where: short stacking energy: -220.489 Base-Backbone interact. energy: -0.945 local terms energy: -235.865699 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -63.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -771.591146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.591146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.591146 (E_RNA) where: Base-Base interactions energy: -543.138 where: short stacking energy: -193.241 Base-Backbone interact. energy: -1.739 local terms energy: -226.714202 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -732.303560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.303560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.303560 (E_RNA) where: Base-Base interactions energy: -513.106 where: short stacking energy: -199.445 Base-Backbone interact. energy: -2.323 local terms energy: -216.874976 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -54.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -677.142640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.142640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.142640 (E_RNA) where: Base-Base interactions energy: -475.835 where: short stacking energy: -191.361 Base-Backbone interact. energy: -1.405 local terms energy: -199.903132 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -620.987023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.987023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.987023 (E_RNA) where: Base-Base interactions energy: -425.087 where: short stacking energy: -179.740 Base-Backbone interact. energy: -0.538 local terms energy: -195.361537 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -546.195416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.195416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.195416 (E_RNA) where: Base-Base interactions energy: -367.974 where: short stacking energy: -150.065 Base-Backbone interact. energy: 2.578 local terms energy: -180.798976 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -409.334070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.334070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.334070 (E_RNA) where: Base-Base interactions energy: -241.689 where: short stacking energy: -111.547 Base-Backbone interact. energy: -0.445 local terms energy: -167.199990 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -400.467522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.467522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.467522 (E_RNA) where: Base-Base interactions energy: -251.734 where: short stacking energy: -102.758 Base-Backbone interact. energy: 0.719 local terms energy: -149.452763 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -10.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -320.581804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.581804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.581804 (E_RNA) where: Base-Base interactions energy: -179.087 where: short stacking energy: -84.354 Base-Backbone interact. energy: 4.309 local terms energy: -145.803567 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -275.019042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.019042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.019042 (E_RNA) where: Base-Base interactions energy: -139.483 where: short stacking energy: -71.568 Base-Backbone interact. energy: -0.164 local terms energy: -135.372529 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: 5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -802.061081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.061081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.061081 (E_RNA) where: Base-Base interactions energy: -565.549 where: short stacking energy: -224.555 Base-Backbone interact. energy: 0.209 local terms energy: -236.720842 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -65.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -795.725075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.725075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.725075 (E_RNA) where: Base-Base interactions energy: -566.079 where: short stacking energy: -205.540 Base-Backbone interact. energy: -1.035 local terms energy: -228.611000 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -724.419596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.419596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.419596 (E_RNA) where: Base-Base interactions energy: -509.082 where: short stacking energy: -200.403 Base-Backbone interact. energy: -1.455 local terms energy: -213.882482 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -676.719200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.719200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.719200 (E_RNA) where: Base-Base interactions energy: -462.205 where: short stacking energy: -173.796 Base-Backbone interact. energy: -1.552 local terms energy: -212.961805 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -51.143 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: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -578.263654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.263654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263654 (E_RNA) where: Base-Base interactions energy: -405.000 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.579 local terms energy: -172.684470 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -31.291 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: 445 Temperature: 1.150000 Total energy: -573.641413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.641413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.641413 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -173.553 Base-Backbone interact. energy: -1.850 local terms energy: -173.209279 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -45.459 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: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -389.112801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.112801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.112801 (E_RNA) where: Base-Base interactions energy: -236.867 where: short stacking energy: -122.265 Base-Backbone interact. energy: -0.451 local terms energy: -151.795040 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -378.874783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.874783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.874783 (E_RNA) where: Base-Base interactions energy: -224.754 where: short stacking energy: -117.970 Base-Backbone interact. energy: -0.360 local terms energy: -153.761014 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -285.627989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.627989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.627989 (E_RNA) where: Base-Base interactions energy: -142.264 where: short stacking energy: -75.369 Base-Backbone interact. energy: -0.949 local terms energy: -142.415376 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -280.284539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.284539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.284539 (E_RNA) where: Base-Base interactions energy: -135.227 where: short stacking energy: -73.649 Base-Backbone interact. energy: 0.152 local terms energy: -145.209354 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -810.010646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.010646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.010646 (E_RNA) where: Base-Base interactions energy: -564.846 where: short stacking energy: -225.217 Base-Backbone interact. energy: 0.240 local terms energy: -245.404399 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -36.295 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: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -782.330449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.330449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.330449 (E_RNA) where: Base-Base interactions energy: -570.691 where: short stacking energy: -194.711 Base-Backbone interact. energy: -2.123 local terms energy: -209.516874 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -25.865 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: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -717.544265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.544265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.544265 (E_RNA) where: Base-Base interactions energy: -505.989 where: short stacking energy: -208.390 Base-Backbone interact. energy: -0.528 local terms energy: -211.026950 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -655.286767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.286767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.286767 (E_RNA) where: Base-Base interactions energy: -450.287 where: short stacking energy: -191.498 Base-Backbone interact. energy: -2.369 local terms energy: -202.630169 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -629.926836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.926836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.926836 (E_RNA) where: Base-Base interactions energy: -450.707 where: short stacking energy: -174.718 Base-Backbone interact. energy: -1.299 local terms energy: -177.920717 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -549.524896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.524896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.524896 (E_RNA) where: Base-Base interactions energy: -381.253 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.561 local terms energy: -167.711699 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -32.841 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: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -392.849724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.849724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.849724 (E_RNA) where: Base-Base interactions energy: -233.145 where: short stacking energy: -118.889 Base-Backbone interact. energy: -0.174 local terms energy: -159.530504 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -14.249 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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -392.091911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.091911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.091911 (E_RNA) where: Base-Base interactions energy: -238.853 where: short stacking energy: -107.086 Base-Backbone interact. energy: -1.133 local terms energy: -152.105766 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -17.884 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: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -310.683914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.683914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.683914 (E_RNA) where: Base-Base interactions energy: -163.379 where: short stacking energy: -97.930 Base-Backbone interact. energy: -0.084 local terms energy: -147.221551 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -286.544263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.544263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.544263 (E_RNA) where: Base-Base interactions energy: -147.000 where: short stacking energy: -81.833 Base-Backbone interact. energy: 0.532 local terms energy: -140.076465 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -810.408326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.408326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.408326 (E_RNA) where: Base-Base interactions energy: -573.573 where: short stacking energy: -225.731 Base-Backbone interact. energy: -1.129 local terms energy: -235.705771 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -63.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -793.121546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.121546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.121546 (E_RNA) where: Base-Base interactions energy: -567.353 where: short stacking energy: -209.745 Base-Backbone interact. energy: -1.794 local terms energy: -223.974488 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -723.507777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.507777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.507777 (E_RNA) where: Base-Base interactions energy: -515.576 where: short stacking energy: -199.491 Base-Backbone interact. energy: -1.676 local terms energy: -206.255854 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -23.935 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: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -673.596386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.596386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.596386 (E_RNA) where: Base-Base interactions energy: -456.842 where: short stacking energy: -198.394 Base-Backbone interact. energy: 0.462 local terms energy: -217.215998 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -59.129 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: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -614.580344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.580344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.580344 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -166.810 Base-Backbone interact. energy: -1.578 local terms energy: -193.147846 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -515.151275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.151275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.151275 (E_RNA) where: Base-Base interactions energy: -324.129 where: short stacking energy: -143.442 Base-Backbone interact. energy: -1.700 local terms energy: -189.322423 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -398.865539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.865539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.865539 (E_RNA) where: Base-Base interactions energy: -225.394 where: short stacking energy: -118.813 Base-Backbone interact. energy: 1.123 local terms energy: -174.594698 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -396.199327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.199327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.199327 (E_RNA) where: Base-Base interactions energy: -239.852 where: short stacking energy: -112.254 Base-Backbone interact. energy: -1.125 local terms energy: -155.222443 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -288.628569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.628569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.628569 (E_RNA) where: Base-Base interactions energy: -153.153 where: short stacking energy: -92.354 Base-Backbone interact. energy: 2.972 local terms energy: -138.447237 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -247.613683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.613683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.613683 (E_RNA) where: Base-Base interactions energy: -115.515 where: short stacking energy: -55.176 Base-Backbone interact. energy: -2.106 local terms energy: -129.992645 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: 2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -805.028600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.028600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.028600 (E_RNA) where: Base-Base interactions energy: -601.998 where: short stacking energy: -201.716 Base-Backbone interact. energy: -1.411 local terms energy: -201.619758 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -787.482881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.482881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.482881 (E_RNA) where: Base-Base interactions energy: -569.418 where: short stacking energy: -229.459 Base-Backbone interact. energy: -1.396 local terms energy: -216.668266 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -23.370 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: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -729.822650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.822650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.822650 (E_RNA) where: Base-Base interactions energy: -509.267 where: short stacking energy: -202.619 Base-Backbone interact. energy: -1.192 local terms energy: -219.364251 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -56.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -651.156474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.156474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.156474 (E_RNA) where: Base-Base interactions energy: -448.764 where: short stacking energy: -180.374 Base-Backbone interact. energy: -1.319 local terms energy: -201.072996 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -53.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -614.475267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.475267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.475267 (E_RNA) where: Base-Base interactions energy: -414.785 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.701 local terms energy: -198.988897 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -508.872934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.872934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.872934 (E_RNA) where: Base-Base interactions energy: -326.076 where: short stacking energy: -145.999 Base-Backbone interact. energy: -0.683 local terms energy: -182.113178 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -461.185055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.185055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.185055 (E_RNA) where: Base-Base interactions energy: -297.960 where: short stacking energy: -116.305 Base-Backbone interact. energy: -0.992 local terms energy: -162.233418 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -358.391411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.391411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.391411 (E_RNA) where: Base-Base interactions energy: -208.422 where: short stacking energy: -91.303 Base-Backbone interact. energy: 1.114 local terms energy: -151.083820 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -312.405956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.405956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.405956 (E_RNA) where: Base-Base interactions energy: -158.424 where: short stacking energy: -92.518 Base-Backbone interact. energy: -1.162 local terms energy: -152.819394 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -27.944 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: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -274.140173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.140173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.140173 (E_RNA) where: Base-Base interactions energy: -140.645 where: short stacking energy: -77.881 Base-Backbone interact. energy: 0.548 local terms energy: -134.043538 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -804.269556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.269556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.269556 (E_RNA) where: Base-Base interactions energy: -585.217 where: short stacking energy: -212.771 Base-Backbone interact. energy: 3.405 local terms energy: -222.457274 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -59.420 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: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -784.549904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.549904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.549904 (E_RNA) where: Base-Base interactions energy: -560.087 where: short stacking energy: -204.355 Base-Backbone interact. energy: 1.463 local terms energy: -225.925606 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -57.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -744.913587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.913587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.913587 (E_RNA) where: Base-Base interactions energy: -532.926 where: short stacking energy: -206.910 Base-Backbone interact. energy: -0.940 local terms energy: -211.048357 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -680.744320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.744320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.744320 (E_RNA) where: Base-Base interactions energy: -450.350 where: short stacking energy: -182.228 Base-Backbone interact. energy: 0.072 local terms energy: -230.466451 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -56.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -643.218442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.218442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.218442 (E_RNA) where: Base-Base interactions energy: -438.540 where: short stacking energy: -191.361 Base-Backbone interact. energy: -2.489 local terms energy: -202.190158 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -49.096 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: 449 Temperature: 1.150000 Total energy: -512.299893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.299893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.299893 (E_RNA) where: Base-Base interactions energy: -341.074 where: short stacking energy: -135.815 Base-Backbone interact. energy: -0.496 local terms energy: -170.729152 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -478.369493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.369493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.369493 (E_RNA) where: Base-Base interactions energy: -314.537 where: short stacking energy: -122.509 Base-Backbone interact. energy: -0.487 local terms energy: -163.345538 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -386.554386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.554386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.554386 (E_RNA) where: Base-Base interactions energy: -213.292 where: short stacking energy: -110.404 Base-Backbone interact. energy: 2.784 local terms energy: -176.046789 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -283.179711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.179711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.179711 (E_RNA) where: Base-Base interactions energy: -145.702 where: short stacking energy: -84.601 Base-Backbone interact. energy: -0.559 local terms energy: -136.918857 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: 1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -252.276186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.276186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.276186 (E_RNA) where: Base-Base interactions energy: -114.614 where: short stacking energy: -56.803 Base-Backbone interact. energy: -0.859 local terms energy: -136.802904 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -17.854 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: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -802.770464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.770464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.770464 (E_RNA) where: Base-Base interactions energy: -573.027 where: short stacking energy: -215.966 Base-Backbone interact. energy: -0.632 local terms energy: -229.111000 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -63.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -792.270891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.270891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.270891 (E_RNA) where: Base-Base interactions energy: -573.026 where: short stacking energy: -194.074 Base-Backbone interact. energy: -0.445 local terms energy: -218.799768 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -48.370 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: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -718.950006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.950006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.950006 (E_RNA) where: Base-Base interactions energy: -524.159 where: short stacking energy: -191.579 Base-Backbone interact. energy: -0.958 local terms energy: -193.833425 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -674.779822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.779822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.779822 (E_RNA) where: Base-Base interactions energy: -470.420 where: short stacking energy: -191.719 Base-Backbone interact. energy: 0.434 local terms energy: -204.794037 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -623.443821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.443821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.443821 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -171.368 Base-Backbone interact. energy: 1.908 local terms energy: -192.678090 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -37.107 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: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -473.862479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.862479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.862479 (E_RNA) where: Base-Base interactions energy: -320.252 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.855 local terms energy: -152.755070 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -27.771 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: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -483.513596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.513596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.513596 (E_RNA) where: Base-Base interactions energy: -330.574 where: short stacking energy: -137.736 Base-Backbone interact. energy: 3.848 local terms energy: -156.787795 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -399.308711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.308711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.308711 (E_RNA) where: Base-Base interactions energy: -231.844 where: short stacking energy: -107.699 Base-Backbone interact. energy: 2.599 local terms energy: -170.063202 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -24.154 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: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -294.312421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.312421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.312421 (E_RNA) where: Base-Base interactions energy: -151.976 where: short stacking energy: -74.696 Base-Backbone interact. energy: 0.091 local terms energy: -142.426740 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: 0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -272.687998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.687998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.687998 (E_RNA) where: Base-Base interactions energy: -142.582 where: short stacking energy: -86.065 Base-Backbone interact. energy: 1.096 local terms energy: -131.201630 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -4.207 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: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -808.934606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.934606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.934606 (E_RNA) where: Base-Base interactions energy: -573.084 where: short stacking energy: -224.817 Base-Backbone interact. energy: -1.633 local terms energy: -234.217718 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -61.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -768.231751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.231751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.231751 (E_RNA) where: Base-Base interactions energy: -552.198 where: short stacking energy: -189.707 Base-Backbone interact. energy: -1.180 local terms energy: -214.853755 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -51.487 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: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -718.670893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.670893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.670893 (E_RNA) where: Base-Base interactions energy: -511.815 where: short stacking energy: -195.841 Base-Backbone interact. energy: -0.461 local terms energy: -206.394497 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -59.251 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: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -684.043162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.043162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.043162 (E_RNA) where: Base-Base interactions energy: -468.711 where: short stacking energy: -189.272 Base-Backbone interact. energy: -0.796 local terms energy: -214.536542 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -55.902 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: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -648.262848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.262848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.262848 (E_RNA) where: Base-Base interactions energy: -432.281 where: short stacking energy: -174.165 Base-Backbone interact. energy: -0.658 local terms energy: -215.324191 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -483.180704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.180704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.180704 (E_RNA) where: Base-Base interactions energy: -317.542 where: short stacking energy: -139.857 Base-Backbone interact. energy: 0.414 local terms energy: -166.052547 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -442.902937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.902937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.902937 (E_RNA) where: Base-Base interactions energy: -277.890 where: short stacking energy: -123.828 Base-Backbone interact. energy: -2.527 local terms energy: -162.485887 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -17.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -363.242188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.242188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.242188 (E_RNA) where: Base-Base interactions energy: -208.529 where: short stacking energy: -92.355 Base-Backbone interact. energy: -0.931 local terms energy: -153.782667 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -330.413084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.413084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.413084 (E_RNA) where: Base-Base interactions energy: -205.364 where: short stacking energy: -99.383 Base-Backbone interact. energy: -0.778 local terms energy: -124.271085 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -272.173115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.173115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.173115 (E_RNA) where: Base-Base interactions energy: -148.713 where: short stacking energy: -68.052 Base-Backbone interact. energy: 2.234 local terms energy: -125.694558 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: 5.827 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: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -808.649670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.649670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.649670 (E_RNA) where: Base-Base interactions energy: -571.041 where: short stacking energy: -223.925 Base-Backbone interact. energy: -0.962 local terms energy: -236.646716 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -67.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -784.285427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.285427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.285427 (E_RNA) where: Base-Base interactions energy: -564.210 where: short stacking energy: -204.362 Base-Backbone interact. energy: 0.035 local terms energy: -220.110187 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -57.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -736.867018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.867018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.867018 (E_RNA) where: Base-Base interactions energy: -526.158 where: short stacking energy: -191.860 Base-Backbone interact. energy: -0.014 local terms energy: -210.695177 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -679.553958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.553958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.553958 (E_RNA) where: Base-Base interactions energy: -460.626 where: short stacking energy: -182.486 Base-Backbone interact. energy: -0.452 local terms energy: -218.475531 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -58.316 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: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -618.042120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.042120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.042120 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -160.756 Base-Backbone interact. energy: -1.208 local terms energy: -195.473297 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -497.022663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.022663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.022663 (E_RNA) where: Base-Base interactions energy: -310.862 where: short stacking energy: -136.977 Base-Backbone interact. energy: -0.588 local terms energy: -185.572408 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -35.282 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: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -492.266713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.266713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.266713 (E_RNA) where: Base-Base interactions energy: -320.049 where: short stacking energy: -128.053 Base-Backbone interact. energy: -1.393 local terms energy: -170.825333 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -386.772409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.772409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.772409 (E_RNA) where: Base-Base interactions energy: -220.831 where: short stacking energy: -115.203 Base-Backbone interact. energy: -1.075 local terms energy: -164.866130 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -17.088 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: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -338.575551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.575551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.575551 (E_RNA) where: Base-Base interactions energy: -206.264 where: short stacking energy: -101.927 Base-Backbone interact. energy: -0.051 local terms energy: -132.261005 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -21.857 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: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -261.534452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.534452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.534452 (E_RNA) where: Base-Base interactions energy: -128.739 where: short stacking energy: -51.054 Base-Backbone interact. energy: -0.482 local terms energy: -132.313138 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: 3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -805.896293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.896293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.896293 (E_RNA) where: Base-Base interactions energy: -564.090 where: short stacking energy: -216.558 Base-Backbone interact. energy: 0.099 local terms energy: -241.904595 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -65.099 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: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -764.328570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.328570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.328570 (E_RNA) where: Base-Base interactions energy: -529.770 where: short stacking energy: -195.502 Base-Backbone interact. energy: -0.721 local terms energy: -233.837069 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -767.580462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.580462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.580462 (E_RNA) where: Base-Base interactions energy: -537.379 where: short stacking energy: -194.898 Base-Backbone interact. energy: -1.364 local terms energy: -228.837197 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -35.097 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: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -721.091522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.091522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.091522 (E_RNA) where: Base-Base interactions energy: -504.413 where: short stacking energy: -199.250 Base-Backbone interact. energy: -1.466 local terms energy: -215.213048 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -617.773868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.773868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.773868 (E_RNA) where: Base-Base interactions energy: -410.480 where: short stacking energy: -171.801 Base-Backbone interact. energy: -1.168 local terms energy: -206.126298 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -40.464 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: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -512.945329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.945329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.945329 (E_RNA) where: Base-Base interactions energy: -335.575 where: short stacking energy: -145.330 Base-Backbone interact. energy: -0.166 local terms energy: -177.204303 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -478.505066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.505066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.505066 (E_RNA) where: Base-Base interactions energy: -303.004 where: short stacking energy: -137.565 Base-Backbone interact. energy: -0.678 local terms energy: -174.823320 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -377.252822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.252822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.252822 (E_RNA) where: Base-Base interactions energy: -225.175 where: short stacking energy: -101.761 Base-Backbone interact. energy: -1.350 local terms energy: -150.727320 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -358.753839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.753839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.753839 (E_RNA) where: Base-Base interactions energy: -202.373 where: short stacking energy: -94.036 Base-Backbone interact. energy: -0.363 local terms energy: -156.017784 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -11.032 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: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -267.459736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.459736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.459736 (E_RNA) where: Base-Base interactions energy: -138.578 where: short stacking energy: -85.085 Base-Backbone interact. energy: 2.412 local terms energy: -131.293567 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -794.147200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.147200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.147200 (E_RNA) where: Base-Base interactions energy: -556.610 where: short stacking energy: -213.519 Base-Backbone interact. energy: -0.539 local terms energy: -236.998324 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -60.511 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: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -773.445593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.445593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.445593 (E_RNA) where: Base-Base interactions energy: -548.222 where: short stacking energy: -202.594 Base-Backbone interact. energy: -0.707 local terms energy: -224.515848 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -755.661764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.661764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.661764 (E_RNA) where: Base-Base interactions energy: -534.064 where: short stacking energy: -190.998 Base-Backbone interact. energy: -1.498 local terms energy: -220.099062 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -48.235 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: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -693.606176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.606176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.606176 (E_RNA) where: Base-Base interactions energy: -496.512 where: short stacking energy: -189.304 Base-Backbone interact. energy: -1.353 local terms energy: -195.741484 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -52.067 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: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -619.136705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.136705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.136705 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -169.951 Base-Backbone interact. energy: -2.033 local terms energy: -195.514790 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -42.036 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: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -500.081068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.081068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.081068 (E_RNA) where: Base-Base interactions energy: -316.187 where: short stacking energy: -132.060 Base-Backbone interact. energy: -0.063 local terms energy: -183.831502 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -511.723926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.723926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.723926 (E_RNA) where: Base-Base interactions energy: -327.801 where: short stacking energy: -132.793 Base-Backbone interact. energy: -1.521 local terms energy: -182.402137 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -26.791 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: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -322.184655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.184655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.184655 (E_RNA) where: Base-Base interactions energy: -186.874 where: short stacking energy: -87.012 Base-Backbone interact. energy: -0.142 local terms energy: -135.169636 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -382.835216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.835216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.835216 (E_RNA) where: Base-Base interactions energy: -233.303 where: short stacking energy: -107.044 Base-Backbone interact. energy: -0.494 local terms energy: -149.037999 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -285.936151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.936151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.936151 (E_RNA) where: Base-Base interactions energy: -146.340 where: short stacking energy: -60.112 Base-Backbone interact. energy: -0.201 local terms energy: -139.395756 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: 2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -801.261727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.261727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.261727 (E_RNA) where: Base-Base interactions energy: -567.750 where: short stacking energy: -211.576 Base-Backbone interact. energy: -0.722 local terms energy: -232.789230 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -58.087 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: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -756.058638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.058638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.058638 (E_RNA) where: Base-Base interactions energy: -537.642 where: short stacking energy: -188.690 Base-Backbone interact. energy: 0.155 local terms energy: -218.571313 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -52.720 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: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -762.682512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.682512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.682512 (E_RNA) where: Base-Base interactions energy: -540.624 where: short stacking energy: -213.226 Base-Backbone interact. energy: 0.941 local terms energy: -222.998985 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -671.978227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.978227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.978227 (E_RNA) where: Base-Base interactions energy: -467.576 where: short stacking energy: -187.969 Base-Backbone interact. energy: -0.656 local terms energy: -203.746049 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -678.119938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.119938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.119938 (E_RNA) where: Base-Base interactions energy: -465.909 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.430 local terms energy: -211.780767 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -494.061584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.061584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.061584 (E_RNA) where: Base-Base interactions energy: -311.992 where: short stacking energy: -147.687 Base-Backbone interact. energy: -1.050 local terms energy: -181.019447 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -488.436605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.436605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.436605 (E_RNA) where: Base-Base interactions energy: -333.803 where: short stacking energy: -140.060 Base-Backbone interact. energy: -0.713 local terms energy: -153.920160 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -419.458982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.458982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.458982 (E_RNA) where: Base-Base interactions energy: -248.045 where: short stacking energy: -106.742 Base-Backbone interact. energy: -1.440 local terms energy: -169.973868 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -16.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -267.079773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.079773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.079773 (E_RNA) where: Base-Base interactions energy: -133.345 where: short stacking energy: -71.932 Base-Backbone interact. energy: 1.178 local terms energy: -134.912515 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -4.334 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: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -291.427423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.427423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.427423 (E_RNA) where: Base-Base interactions energy: -161.363 where: short stacking energy: -87.722 Base-Backbone interact. energy: -0.262 local terms energy: -129.802050 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -807.139778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.139778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.139778 (E_RNA) where: Base-Base interactions energy: -575.943 where: short stacking energy: -215.528 Base-Backbone interact. energy: -0.593 local terms energy: -230.603712 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -757.609350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.609350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.609350 (E_RNA) where: Base-Base interactions energy: -544.372 where: short stacking energy: -212.454 Base-Backbone interact. energy: -1.386 local terms energy: -211.851982 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -55.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -766.095951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.095951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.095951 (E_RNA) where: Base-Base interactions energy: -549.379 where: short stacking energy: -202.527 Base-Backbone interact. energy: -0.980 local terms energy: -215.736434 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -653.858741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.858741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.858741 (E_RNA) where: Base-Base interactions energy: -456.953 where: short stacking energy: -184.671 Base-Backbone interact. energy: -1.191 local terms energy: -195.714352 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -49.453 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: 456 Temperature: 1.100000 Total energy: -641.969910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.969910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.969910 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -174.316 Base-Backbone interact. energy: -1.676 local terms energy: -214.377969 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -486.469284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.469284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.469284 (E_RNA) where: Base-Base interactions energy: -304.509 where: short stacking energy: -140.085 Base-Backbone interact. energy: 1.139 local terms energy: -183.099297 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -560.410304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.410304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.410304 (E_RNA) where: Base-Base interactions energy: -376.876 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.640 local terms energy: -182.894871 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -414.012885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.012885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.012885 (E_RNA) where: Base-Base interactions energy: -251.276 where: short stacking energy: -112.625 Base-Backbone interact. energy: 2.560 local terms energy: -165.297623 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -18.816 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: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -299.185061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.185061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.185061 (E_RNA) where: Base-Base interactions energy: -172.860 where: short stacking energy: -81.884 Base-Backbone interact. energy: 0.010 local terms energy: -126.335294 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -9.188 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: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -253.860543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.860543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.860543 (E_RNA) where: Base-Base interactions energy: -110.393 where: short stacking energy: -78.843 Base-Backbone interact. energy: 0.285 local terms energy: -143.752374 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -796.568893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.568893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.568893 (E_RNA) where: Base-Base interactions energy: -563.897 where: short stacking energy: -210.231 Base-Backbone interact. energy: 0.173 local terms energy: -232.844800 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -61.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -762.657773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.657773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.657773 (E_RNA) where: Base-Base interactions energy: -545.138 where: short stacking energy: -195.642 Base-Backbone interact. energy: -1.135 local terms energy: -216.384671 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -59.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -775.139848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.139848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.139848 (E_RNA) where: Base-Base interactions energy: -563.115 where: short stacking energy: -190.670 Base-Backbone interact. energy: 0.099 local terms energy: -212.124139 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -640.058900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.058900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.058900 (E_RNA) where: Base-Base interactions energy: -425.932 where: short stacking energy: -171.913 Base-Backbone interact. energy: 1.486 local terms energy: -215.613285 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -45.273 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -635.531268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.531268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.531268 (E_RNA) where: Base-Base interactions energy: -422.523 where: short stacking energy: -173.666 Base-Backbone interact. energy: -0.170 local terms energy: -212.838224 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -57.790 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: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -556.900651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.900651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.900651 (E_RNA) where: Base-Base interactions energy: -380.344 where: short stacking energy: -158.867 Base-Backbone interact. energy: 0.423 local terms energy: -176.979696 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -456.416764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.416764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.416764 (E_RNA) where: Base-Base interactions energy: -273.905 where: short stacking energy: -137.177 Base-Backbone interact. energy: -1.165 local terms energy: -181.346879 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -31.638 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: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -399.622385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.622385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.622385 (E_RNA) where: Base-Base interactions energy: -229.088 where: short stacking energy: -98.092 Base-Backbone interact. energy: -0.862 local terms energy: -169.672204 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -22.177 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: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -273.824219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.824219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.824219 (E_RNA) where: Base-Base interactions energy: -138.009 where: short stacking energy: -73.752 Base-Backbone interact. energy: -0.415 local terms energy: -135.400645 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -197.024093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.024093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.024093 (E_RNA) where: Base-Base interactions energy: -80.503 where: short stacking energy: -49.260 Base-Backbone interact. energy: -1.297 local terms energy: -115.224277 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: 12.925 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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -788.726534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.726534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.726534 (E_RNA) where: Base-Base interactions energy: -559.033 where: short stacking energy: -193.039 Base-Backbone interact. energy: -0.916 local terms energy: -228.777855 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -60.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -764.626431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.626431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.626431 (E_RNA) where: Base-Base interactions energy: -530.930 where: short stacking energy: -208.937 Base-Backbone interact. energy: -0.023 local terms energy: -233.673317 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -731.361738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.361738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.361738 (E_RNA) where: Base-Base interactions energy: -508.702 where: short stacking energy: -172.748 Base-Backbone interact. energy: -0.140 local terms energy: -222.518911 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -669.520293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.520293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.520293 (E_RNA) where: Base-Base interactions energy: -465.080 where: short stacking energy: -189.472 Base-Backbone interact. energy: 1.520 local terms energy: -205.960971 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -635.551188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.551188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.551188 (E_RNA) where: Base-Base interactions energy: -442.815 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.127 local terms energy: -192.608690 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -557.237291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.237291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.237291 (E_RNA) where: Base-Base interactions energy: -384.608 where: short stacking energy: -149.469 Base-Backbone interact. energy: -0.874 local terms energy: -171.755094 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -33.407 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: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -442.328967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.328967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.328967 (E_RNA) where: Base-Base interactions energy: -267.413 where: short stacking energy: -126.160 Base-Backbone interact. energy: -2.500 local terms energy: -172.416627 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -23.012 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -365.062081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.062081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.062081 (E_RNA) where: Base-Base interactions energy: -198.787 where: short stacking energy: -93.270 Base-Backbone interact. energy: -0.902 local terms energy: -165.373775 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -278.256135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.256135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.256135 (E_RNA) where: Base-Base interactions energy: -154.192 where: short stacking energy: -102.177 Base-Backbone interact. energy: -0.460 local terms energy: -123.603629 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -8.550 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: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -186.161268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.161268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.161268 (E_RNA) where: Base-Base interactions energy: -63.034 where: short stacking energy: -47.490 Base-Backbone interact. energy: -0.558 local terms energy: -122.569920 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -21.295 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: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -785.197059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.197059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.197059 (E_RNA) where: Base-Base interactions energy: -564.348 where: short stacking energy: -214.165 Base-Backbone interact. energy: -1.086 local terms energy: -219.763395 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -766.555217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.555217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.555217 (E_RNA) where: Base-Base interactions energy: -537.342 where: short stacking energy: -192.411 Base-Backbone interact. energy: -1.950 local terms energy: -227.262971 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -50.086 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: 459 Temperature: 1.000000 Total energy: -763.379376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.379376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.379376 (E_RNA) where: Base-Base interactions energy: -544.153 where: short stacking energy: -216.315 Base-Backbone interact. energy: -0.095 local terms energy: -219.131663 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -65.173 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -671.676814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.676814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.676814 (E_RNA) where: Base-Base interactions energy: -458.202 where: short stacking energy: -194.158 Base-Backbone interact. energy: -1.100 local terms energy: -212.374337 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -30.379 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: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -646.600087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.600087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.600087 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -179.235 Base-Backbone interact. energy: -1.509 local terms energy: -201.256231 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -56.973 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: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -526.904852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.904852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.904852 (E_RNA) where: Base-Base interactions energy: -347.923 where: short stacking energy: -141.454 Base-Backbone interact. energy: 1.464 local terms energy: -180.446231 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -450.313457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.313457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.313457 (E_RNA) where: Base-Base interactions energy: -287.907 where: short stacking energy: -119.676 Base-Backbone interact. energy: -1.572 local terms energy: -160.834047 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -388.198362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.198362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.198362 (E_RNA) where: Base-Base interactions energy: -233.684 where: short stacking energy: -111.356 Base-Backbone interact. energy: -1.776 local terms energy: -152.738855 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -327.012929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.012929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.012929 (E_RNA) where: Base-Base interactions energy: -187.353 where: short stacking energy: -106.967 Base-Backbone interact. energy: -0.734 local terms energy: -138.926199 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -212.351815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.351815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.351815 (E_RNA) where: Base-Base interactions energy: -91.731 where: short stacking energy: -60.256 Base-Backbone interact. energy: -1.081 local terms energy: -119.539994 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: 14.135 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)