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/502-1ae00bfc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/502-1ae00bfc/inputs/seq.fa: 1 curr_seq: _UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC 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 87 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: 440 n_atoms_counter: 440 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/502-1ae00bfc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/502-1ae00bfc/inputs/seq.fa: 1 curr_seq: _UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC 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 87 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: 440 n_atoms_counter: 440 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/502-1ae00bfc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/502-1ae00bfc/inputs/seq.fa: 1 curr_seq: _UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC 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 87 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: 440 n_atoms_counter: 440 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/502-1ae00bfc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/502-1ae00bfc/inputs/seq.fa: 1 curr_seq: _UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC 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 87 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: 440 n_atoms_counter: 440 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/502-1ae00bfc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/502-1ae00bfc/inputs/seq.fa: 1 curr_seq: _UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC 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 87 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: 440 n_atoms_counter: 440 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/502-1ae00bfc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/502-1ae00bfc/inputs/seq.fa: 1 curr_seq: _UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC 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 87 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: 440 n_atoms_counter: 440 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/502-1ae00bfc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/502-1ae00bfc/inputs/seq.fa: 1 curr_seq: _UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC 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 87 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: 440 n_atoms_counter: 440 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/502-1ae00bfc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/502-1ae00bfc/inputs/seq.fa: 1 curr_seq: _UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC 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 87 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: 440 n_atoms_counter: 440 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/502-1ae00bfc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/502-1ae00bfc/inputs/seq.fa: 1 curr_seq: _UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC 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 87 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: 440 n_atoms_counter: 440 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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/502-1ae00bfc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/502-1ae00bfc/inputs/seq.fa: 1 curr_seq: _UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGCCCCUCUGCGUGUUCACAGCGGACCUUGAUUUAAUGUCUAUACAAUUAAGGCACGCGGUGAAUGCCAAGAGAGGCGCCUCC 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 87 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: 440 n_atoms_counter: 440 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 87.000000 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: -346.595743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.595743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.595743 (E_RNA) where: Base-Base interactions energy: -7.719 where: short stacking energy: -7.719 Base-Backbone interact. energy: -0.000 local terms energy: -338.876216 where: bonds (distance) C4'-P energy: -84.527 bonds (distance) P-C4' energy: -78.729 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -73.069 tors. eta vs tors. theta energy: -38.673 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -346.595743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.595743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.595743 (E_RNA) where: Base-Base interactions energy: -7.719 where: short stacking energy: -7.719 Base-Backbone interact. energy: -0.000 local terms energy: -338.876216 where: bonds (distance) C4'-P energy: -84.527 bonds (distance) P-C4' energy: -78.729 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -73.069 tors. eta vs tors. theta energy: -38.673 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -346.595743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.595743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.595743 (E_RNA) where: Base-Base interactions energy: -7.719 where: short stacking energy: -7.719 Base-Backbone interact. energy: -0.000 local terms energy: -338.876216 where: bonds (distance) C4'-P energy: -84.527 bonds (distance) P-C4' energy: -78.729 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -73.069 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -346.595743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.595743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.595743 (E_RNA) where: Base-Base interactions energy: -7.719 where: short stacking energy: -7.719 Base-Backbone interact. energy: -0.000 local terms energy: -338.876216 where: bonds (distance) C4'-P energy: -84.527 bonds (distance) P-C4' energy: -78.729 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -73.069 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -346.595743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.595743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.595743 (E_RNA) where: Base-Base interactions energy: -7.719 where: short stacking energy: -7.719 Base-Backbone interact. energy: -0.000 local terms energy: -338.876216 where: bonds (distance) C4'-P energy: -84.527 bonds (distance) P-C4' energy: -78.729 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -73.069 tors. eta vs tors. theta energy: -38.673 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -346.595743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.595743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.595743 (E_RNA) where: Base-Base interactions energy: -7.719 where: short stacking energy: -7.719 Base-Backbone interact. energy: -0.000 local terms energy: -338.876216 where: bonds (distance) C4'-P energy: -84.527 bonds (distance) P-C4' energy: -78.729 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -73.069 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -346.595743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.595743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.595743 (E_RNA) where: Base-Base interactions energy: -7.719 where: short stacking energy: -7.719 Base-Backbone interact. energy: -0.000 local terms energy: -338.876216 where: bonds (distance) C4'-P energy: -84.527 bonds (distance) P-C4' energy: -78.729 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -73.069 tors. eta vs tors. theta energy: -38.673 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -346.595743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.595743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.595743 (E_RNA) where: Base-Base interactions energy: -7.719 where: short stacking energy: -7.719 Base-Backbone interact. energy: -0.000 local terms energy: -338.876216 where: bonds (distance) C4'-P energy: -84.527 bonds (distance) P-C4' energy: -78.729 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -73.069 tors. eta vs tors. theta energy: -38.673 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -346.595743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.595743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.595743 (E_RNA) where: Base-Base interactions energy: -7.719 where: short stacking energy: -7.719 Base-Backbone interact. energy: -0.000 local terms energy: -338.876216 where: bonds (distance) C4'-P energy: -84.527 bonds (distance) P-C4' energy: -78.729 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -73.069 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -346.595743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.595743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.595743 (E_RNA) where: Base-Base interactions energy: -7.719 where: short stacking energy: -7.719 Base-Backbone interact. energy: -0.000 local terms energy: -338.876216 where: bonds (distance) C4'-P energy: -84.527 bonds (distance) P-C4' energy: -78.729 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -73.069 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -496.661615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.661615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.661615 (E_RNA) where: Base-Base interactions energy: -233.396 where: short stacking energy: -200.316 Base-Backbone interact. energy: -0.128 local terms energy: -263.137944 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -64.005 flat angles P-C4'-P energy: -39.019 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -443.515551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.515551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.515551 (E_RNA) where: Base-Base interactions energy: -222.299 where: short stacking energy: -171.816 Base-Backbone interact. energy: -1.095 local terms energy: -220.121873 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -30.398 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: 2 Temperature: 1.000000 Total energy: -415.967823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.967823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.967823 (E_RNA) where: Base-Base interactions energy: -186.248 where: short stacking energy: -176.072 Base-Backbone interact. energy: 0.459 local terms energy: -230.178054 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -36.378 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -394.777913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.777913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.777913 (E_RNA) where: Base-Base interactions energy: -170.100 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.230 local terms energy: -224.448331 where: bonds (distance) C4'-P energy: -53.809 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -360.436670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.436670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.436670 (E_RNA) where: Base-Base interactions energy: -155.680 where: short stacking energy: -103.253 Base-Backbone interact. energy: -0.227 local terms energy: -204.530544 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -347.826359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.826359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.826359 (E_RNA) where: Base-Base interactions energy: -54.659 where: short stacking energy: -54.659 Base-Backbone interact. energy: -0.000 local terms energy: -293.166965 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -63.465 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -346.679464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.679464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.679464 (E_RNA) where: Base-Base interactions energy: -14.880 where: short stacking energy: -14.880 Base-Backbone interact. energy: -0.000 local terms energy: -331.799831 where: bonds (distance) C4'-P energy: -81.870 bonds (distance) P-C4' energy: -75.503 flat angles C4'-P-C4' energy: -62.942 flat angles P-C4'-P energy: -72.482 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -346.644669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.644669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.644669 (E_RNA) where: Base-Base interactions energy: -14.877 where: short stacking energy: -14.877 Base-Backbone interact. energy: -0.000 local terms energy: -331.767739 where: bonds (distance) C4'-P energy: -81.870 bonds (distance) P-C4' energy: -75.503 flat angles C4'-P-C4' energy: -62.942 flat angles P-C4'-P energy: -72.433 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -348.484890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.484890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.484890 (E_RNA) where: Base-Base interactions energy: -15.341 where: short stacking energy: -15.341 Base-Backbone interact. energy: -0.000 local terms energy: -333.143701 where: bonds (distance) C4'-P energy: -82.094 bonds (distance) P-C4' energy: -76.880 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -72.546 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -347.731221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.731221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.731221 (E_RNA) where: Base-Base interactions energy: -13.429 where: short stacking energy: -13.429 Base-Backbone interact. energy: -0.000 local terms energy: -334.302215 where: bonds (distance) C4'-P energy: -82.693 bonds (distance) P-C4' energy: -76.883 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -72.668 tors. eta vs tors. theta energy: -38.814 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -478.231091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.231091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.231091 (E_RNA) where: Base-Base interactions energy: -236.150 where: short stacking energy: -196.930 Base-Backbone interact. energy: 0.165 local terms energy: -242.246106 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -516.176197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.176197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.176197 (E_RNA) where: Base-Base interactions energy: -282.347 where: short stacking energy: -196.107 Base-Backbone interact. energy: -0.505 local terms energy: -233.324144 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -451.666009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.666009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.666009 (E_RNA) where: Base-Base interactions energy: -241.509 where: short stacking energy: -161.285 Base-Backbone interact. energy: -2.062 local terms energy: -208.094484 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -62.605 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -505.536970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.536970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.536970 (E_RNA) where: Base-Base interactions energy: -288.815 where: short stacking energy: -181.134 Base-Backbone interact. energy: 1.932 local terms energy: -218.654003 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -36.777 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -485.318813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.318813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.318813 (E_RNA) where: Base-Base interactions energy: -242.346 where: short stacking energy: -169.757 Base-Backbone interact. energy: 1.312 local terms energy: -244.284363 where: bonds (distance) C4'-P energy: -58.020 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -399.790459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.790459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.790459 (E_RNA) where: Base-Base interactions energy: -216.435 where: short stacking energy: -122.922 Base-Backbone interact. energy: 1.016 local terms energy: -184.371362 where: bonds (distance) C4'-P energy: -59.734 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -309.717180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.717180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.717180 (E_RNA) where: Base-Base interactions energy: -132.249 where: short stacking energy: -109.777 Base-Backbone interact. energy: 0.158 local terms energy: -177.626473 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -319.171162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.171162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.171162 (E_RNA) where: Base-Base interactions energy: -147.828 where: short stacking energy: -92.101 Base-Backbone interact. energy: -2.058 local terms energy: -169.284835 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -7.529 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -262.953156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.953156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.953156 (E_RNA) where: Base-Base interactions energy: -106.440 where: short stacking energy: -82.005 Base-Backbone interact. energy: 0.990 local terms energy: -157.503774 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -31.180 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -235.730421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.730421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.730421 (E_RNA) where: Base-Base interactions energy: -100.854 where: short stacking energy: -76.530 Base-Backbone interact. energy: 0.037 local terms energy: -134.913000 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: 13.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -651.581095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.581095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.581095 (E_RNA) where: Base-Base interactions energy: -398.429 where: short stacking energy: -208.181 Base-Backbone interact. energy: -0.104 local terms energy: -253.047919 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -506.055602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.055602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.055602 (E_RNA) where: Base-Base interactions energy: -269.190 where: short stacking energy: -178.571 Base-Backbone interact. energy: -1.651 local terms energy: -235.215138 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -35.239 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -640.149968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.149968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.149968 (E_RNA) where: Base-Base interactions energy: -400.871 where: short stacking energy: -172.295 Base-Backbone interact. energy: -1.066 local terms energy: -238.212628 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -462.175921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.175921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.175921 (E_RNA) where: Base-Base interactions energy: -251.180 where: short stacking energy: -149.553 Base-Backbone interact. energy: 0.561 local terms energy: -211.557447 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -476.281187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.281187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.281187 (E_RNA) where: Base-Base interactions energy: -292.299 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.941 local terms energy: -183.040874 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -14.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -408.271813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.271813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.271813 (E_RNA) where: Base-Base interactions energy: -199.007 where: short stacking energy: -106.210 Base-Backbone interact. energy: -0.832 local terms energy: -208.432205 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -326.994236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.994236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.994236 (E_RNA) where: Base-Base interactions energy: -144.807 where: short stacking energy: -110.863 Base-Backbone interact. energy: -0.229 local terms energy: -181.957945 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -350.428121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.428121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.428121 (E_RNA) where: Base-Base interactions energy: -176.019 where: short stacking energy: -106.015 Base-Backbone interact. energy: -0.795 local terms energy: -173.614200 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -3.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -242.708144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.708144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.708144 (E_RNA) where: Base-Base interactions energy: -96.550 where: short stacking energy: -64.096 Base-Backbone interact. energy: 1.523 local terms energy: -147.680871 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: 9.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -234.282750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.282750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.282750 (E_RNA) where: Base-Base interactions energy: -89.892 where: short stacking energy: -50.737 Base-Backbone interact. energy: -2.415 local terms energy: -141.975577 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: 16.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -680.013483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.013483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.013483 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -230.562 Base-Backbone interact. energy: -0.362 local terms energy: -267.190704 where: bonds (distance) C4'-P energy: -55.870 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -61.329 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -62.956 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -712.828562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.828562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.828562 (E_RNA) where: Base-Base interactions energy: -474.874 where: short stacking energy: -213.460 Base-Backbone interact. energy: 2.316 local terms energy: -240.270557 where: bonds (distance) C4'-P energy: -58.130 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -540.193768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.193768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.193768 (E_RNA) where: Base-Base interactions energy: -309.212 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.307 local terms energy: -230.675246 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -455.995622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.995622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.995622 (E_RNA) where: Base-Base interactions energy: -239.447 where: short stacking energy: -126.603 Base-Backbone interact. energy: -0.225 local terms energy: -216.323354 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -515.576984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.576984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.576984 (E_RNA) where: Base-Base interactions energy: -310.544 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.970 local terms energy: -204.062474 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -56.521 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -439.996581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.996581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.996581 (E_RNA) where: Base-Base interactions energy: -251.870 where: short stacking energy: -131.259 Base-Backbone interact. energy: 2.910 local terms energy: -191.037461 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -369.529431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.529431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.529431 (E_RNA) where: Base-Base interactions energy: -177.848 where: short stacking energy: -108.513 Base-Backbone interact. energy: -1.058 local terms energy: -190.622884 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -13.653 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -351.449952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.449952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.449952 (E_RNA) where: Base-Base interactions energy: -178.583 where: short stacking energy: -106.414 Base-Backbone interact. energy: 4.412 local terms energy: -177.279127 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -286.152065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.152065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.152065 (E_RNA) where: Base-Base interactions energy: -120.893 where: short stacking energy: -82.443 Base-Backbone interact. energy: -2.466 local terms energy: -162.793213 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -253.852512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.852512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.852512 (E_RNA) where: Base-Base interactions energy: -96.187 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.166 local terms energy: -157.499110 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: 1.016 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -763.883016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.883016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.883016 (E_RNA) where: Base-Base interactions energy: -489.425 where: short stacking energy: -206.941 Base-Backbone interact. energy: 0.878 local terms energy: -275.335919 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -60.145 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -53.513 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -675.572998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.572998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.572998 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -206.158 Base-Backbone interact. energy: -3.533 local terms energy: -256.878512 where: bonds (distance) C4'-P energy: -56.921 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -582.844869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.844869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.844869 (E_RNA) where: Base-Base interactions energy: -353.103 where: short stacking energy: -177.998 Base-Backbone interact. energy: -0.476 local terms energy: -229.266121 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -498.768905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.768905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.768905 (E_RNA) where: Base-Base interactions energy: -272.848 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.736 local terms energy: -225.185079 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -510.634781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.634781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.634781 (E_RNA) where: Base-Base interactions energy: -286.234 where: short stacking energy: -175.611 Base-Backbone interact. energy: -1.133 local terms energy: -223.267220 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -486.215868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.215868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.215868 (E_RNA) where: Base-Base interactions energy: -285.099 where: short stacking energy: -123.370 Base-Backbone interact. energy: -1.132 local terms energy: -199.985270 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -21.808 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: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -393.958882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.958882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.958882 (E_RNA) where: Base-Base interactions energy: -207.478 where: short stacking energy: -123.843 Base-Backbone interact. energy: 0.902 local terms energy: -187.382332 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -337.605434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.605434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.605434 (E_RNA) where: Base-Base interactions energy: -178.634 where: short stacking energy: -99.915 Base-Backbone interact. energy: -1.686 local terms energy: -157.285805 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -17.177 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -277.494074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.494074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.494074 (E_RNA) where: Base-Base interactions energy: -128.611 where: short stacking energy: -100.247 Base-Backbone interact. energy: -2.275 local terms energy: -146.607205 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -272.629764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.629764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.629764 (E_RNA) where: Base-Base interactions energy: -125.555 where: short stacking energy: -73.693 Base-Backbone interact. energy: 0.622 local terms energy: -147.696909 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: 1.845 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: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -791.754434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.754434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.754434 (E_RNA) where: Base-Base interactions energy: -519.010 where: short stacking energy: -235.255 Base-Backbone interact. energy: -0.749 local terms energy: -271.995550 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -62.941 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -66.674 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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -723.459995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.459995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.459995 (E_RNA) where: Base-Base interactions energy: -451.853 where: short stacking energy: -229.555 Base-Backbone interact. energy: -2.058 local terms energy: -269.548788 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -62.490 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -658.645618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.645618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.645618 (E_RNA) where: Base-Base interactions energy: -405.317 where: short stacking energy: -193.344 Base-Backbone interact. energy: -2.165 local terms energy: -251.163283 where: bonds (distance) C4'-P energy: -58.824 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -33.803 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: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -554.286291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.286291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.286291 (E_RNA) where: Base-Base interactions energy: -306.601 where: short stacking energy: -157.170 Base-Backbone interact. energy: -1.973 local terms energy: -245.711900 where: bonds (distance) C4'-P energy: -62.743 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -35.676 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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -528.775823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.775823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.775823 (E_RNA) where: Base-Base interactions energy: -329.826 where: short stacking energy: -156.158 Base-Backbone interact. energy: -1.414 local terms energy: -197.535209 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -564.918607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.918607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.918607 (E_RNA) where: Base-Base interactions energy: -326.983 where: short stacking energy: -142.526 Base-Backbone interact. energy: -1.124 local terms energy: -236.811661 where: bonds (distance) C4'-P energy: -54.766 bonds (distance) P-C4' energy: -60.855 flat angles C4'-P-C4' energy: -61.538 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -28.485 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: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -358.053288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.053288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.053288 (E_RNA) where: Base-Base interactions energy: -151.148 where: short stacking energy: -90.357 Base-Backbone interact. energy: 0.180 local terms energy: -207.085352 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -328.600670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.600670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.600670 (E_RNA) where: Base-Base interactions energy: -178.137 where: short stacking energy: -108.779 Base-Backbone interact. energy: -2.436 local terms energy: -148.028335 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -17.979 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -262.246932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.246932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.246932 (E_RNA) where: Base-Base interactions energy: -90.894 where: short stacking energy: -85.275 Base-Backbone interact. energy: 3.602 local terms energy: -174.955524 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -7.712 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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -242.505299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.505299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.505299 (E_RNA) where: Base-Base interactions energy: -96.079 where: short stacking energy: -78.752 Base-Backbone interact. energy: -1.054 local terms energy: -145.372174 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: 3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -778.101376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.101376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.101376 (E_RNA) where: Base-Base interactions energy: -508.958 where: short stacking energy: -241.813 Base-Backbone interact. energy: -0.818 local terms energy: -268.324710 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -66.009 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -728.868248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.868248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.868248 (E_RNA) where: Base-Base interactions energy: -457.247 where: short stacking energy: -227.120 Base-Backbone interact. energy: -0.709 local terms energy: -270.912168 where: bonds (distance) C4'-P energy: -60.754 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -61.180 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: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -699.340766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.340766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.340766 (E_RNA) where: Base-Base interactions energy: -446.882 where: short stacking energy: -204.499 Base-Backbone interact. energy: -2.833 local terms energy: -249.625088 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -540.139520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.139520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.139520 (E_RNA) where: Base-Base interactions energy: -321.811 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.186 local terms energy: -218.142749 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -588.509491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.509491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.509491 (E_RNA) where: Base-Base interactions energy: -351.522 where: short stacking energy: -175.985 Base-Backbone interact. energy: -1.113 local terms energy: -235.874066 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -504.366209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.366209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.366209 (E_RNA) where: Base-Base interactions energy: -296.676 where: short stacking energy: -170.430 Base-Backbone interact. energy: 2.587 local terms energy: -210.276832 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -28.014 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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -389.213799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.213799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.213799 (E_RNA) where: Base-Base interactions energy: -214.629 where: short stacking energy: -126.781 Base-Backbone interact. energy: 1.284 local terms energy: -175.867840 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -343.221356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.221356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.221356 (E_RNA) where: Base-Base interactions energy: -159.461 where: short stacking energy: -108.914 Base-Backbone interact. energy: 0.725 local terms energy: -184.485854 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -258.934364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.934364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.934364 (E_RNA) where: Base-Base interactions energy: -80.969 where: short stacking energy: -70.440 Base-Backbone interact. energy: 2.879 local terms energy: -180.844424 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -240.500793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.500793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.500793 (E_RNA) where: Base-Base interactions energy: -83.318 where: short stacking energy: -80.416 Base-Backbone interact. energy: 2.477 local terms energy: -159.659426 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -5.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -761.701613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.701613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.701613 (E_RNA) where: Base-Base interactions energy: -500.960 where: short stacking energy: -226.896 Base-Backbone interact. energy: 0.415 local terms energy: -261.156715 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -728.836245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.836245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.836245 (E_RNA) where: Base-Base interactions energy: -471.428 where: short stacking energy: -208.705 Base-Backbone interact. energy: 0.068 local terms energy: -257.476794 where: bonds (distance) C4'-P energy: -54.827 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -55.504 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -724.385274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.385274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.385274 (E_RNA) where: Base-Base interactions energy: -472.856 where: short stacking energy: -214.415 Base-Backbone interact. energy: -0.843 local terms energy: -250.686219 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -61.178 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -664.230866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.230866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.230866 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -206.994 Base-Backbone interact. energy: -1.684 local terms energy: -252.442576 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -55.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -527.875630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.875630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.875630 (E_RNA) where: Base-Base interactions energy: -308.763 where: short stacking energy: -149.559 Base-Backbone interact. energy: 1.802 local terms energy: -220.914451 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -52.320 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -565.621619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.621619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.621619 (E_RNA) where: Base-Base interactions energy: -345.349 where: short stacking energy: -181.545 Base-Backbone interact. energy: 0.834 local terms energy: -221.106858 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -347.498548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.498548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.498548 (E_RNA) where: Base-Base interactions energy: -166.522 where: short stacking energy: -112.623 Base-Backbone interact. energy: 1.768 local terms energy: -182.744809 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -58.406 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -22.141 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: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -354.357361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.357361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.357361 (E_RNA) where: Base-Base interactions energy: -193.862 where: short stacking energy: -116.111 Base-Backbone interact. energy: 2.802 local terms energy: -163.297893 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -249.973779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.973779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.973779 (E_RNA) where: Base-Base interactions energy: -74.548 where: short stacking energy: -68.432 Base-Backbone interact. energy: 1.882 local terms energy: -177.308215 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -252.968512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.968512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.968512 (E_RNA) where: Base-Base interactions energy: -90.334 where: short stacking energy: -62.729 Base-Backbone interact. energy: 0.771 local terms energy: -163.405702 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -17.857 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: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -766.252365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.252365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.252365 (E_RNA) where: Base-Base interactions energy: -506.509 where: short stacking energy: -232.981 Base-Backbone interact. energy: -0.755 local terms energy: -258.987850 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -67.020 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -54.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -735.245681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.245681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.245681 (E_RNA) where: Base-Base interactions energy: -485.020 where: short stacking energy: -230.387 Base-Backbone interact. energy: -0.700 local terms energy: -249.526515 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -55.881 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: 10 Temperature: 1.000000 Total energy: -680.378720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.378720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.378720 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -221.006 Base-Backbone interact. energy: -1.208 local terms energy: -261.717457 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -677.038891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.038891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.038891 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -198.625 Base-Backbone interact. energy: -1.701 local terms energy: -239.486496 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -593.128094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.128094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.128094 (E_RNA) where: Base-Base interactions energy: -359.003 where: short stacking energy: -183.832 Base-Backbone interact. energy: -0.677 local terms energy: -233.448596 where: bonds (distance) C4'-P energy: -53.121 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -40.069 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: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -575.467571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.467571 (E_RNA) where: Base-Base interactions energy: -346.675 where: short stacking energy: -176.266 Base-Backbone interact. energy: -1.529 local terms energy: -227.262957 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -359.240991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.240991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.240991 (E_RNA) where: Base-Base interactions energy: -158.859 where: short stacking energy: -96.019 Base-Backbone interact. energy: 1.285 local terms energy: -201.667458 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -317.159969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.159969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.159969 (E_RNA) where: Base-Base interactions energy: -145.522 where: short stacking energy: -122.196 Base-Backbone interact. energy: 0.608 local terms energy: -172.245796 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -13.737 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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -258.982185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.982185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.982185 (E_RNA) where: Base-Base interactions energy: -95.605 where: short stacking energy: -86.046 Base-Backbone interact. energy: -0.539 local terms energy: -162.837833 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -243.248372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.248372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.248372 (E_RNA) where: Base-Base interactions energy: -86.151 where: short stacking energy: -70.279 Base-Backbone interact. energy: 1.723 local terms energy: -158.820380 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: 9.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -759.664869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.664869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.664869 (E_RNA) where: Base-Base interactions energy: -491.783 where: short stacking energy: -223.489 Base-Backbone interact. energy: -1.264 local terms energy: -266.617155 where: bonds (distance) C4'-P energy: -58.043 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -65.750 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -55.435 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: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -734.877465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.877465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.877465 (E_RNA) where: Base-Base interactions energy: -476.020 where: short stacking energy: -218.050 Base-Backbone interact. energy: -4.018 local terms energy: -254.839332 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -56.410 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -56.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -693.128344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.128344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.128344 (E_RNA) where: Base-Base interactions energy: -448.379 where: short stacking energy: -218.010 Base-Backbone interact. energy: 1.382 local terms energy: -246.130831 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -60.196 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -692.098993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.098993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.098993 (E_RNA) where: Base-Base interactions energy: -444.424 where: short stacking energy: -200.278 Base-Backbone interact. energy: -2.397 local terms energy: -245.278464 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -41.183 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -617.118019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.118019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.118019 (E_RNA) where: Base-Base interactions energy: -385.705 where: short stacking energy: -174.475 Base-Backbone interact. energy: 0.962 local terms energy: -232.375537 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -597.318815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.318815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.318815 (E_RNA) where: Base-Base interactions energy: -362.921 where: short stacking energy: -190.852 Base-Backbone interact. energy: 4.233 local terms energy: -238.630515 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -385.241196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.241196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.241196 (E_RNA) where: Base-Base interactions energy: -194.443 where: short stacking energy: -127.887 Base-Backbone interact. energy: 0.115 local terms energy: -190.913472 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -18.628 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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -288.762341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.762341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.762341 (E_RNA) where: Base-Base interactions energy: -142.811 where: short stacking energy: -74.218 Base-Backbone interact. energy: -1.278 local terms energy: -144.673676 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: 14.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -348.341571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.341571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.341571 (E_RNA) where: Base-Base interactions energy: -168.170 where: short stacking energy: -89.509 Base-Backbone interact. energy: -0.819 local terms energy: -179.352219 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -26.532 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: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -246.396295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.396295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.396295 (E_RNA) where: Base-Base interactions energy: -98.761 where: short stacking energy: -81.522 Base-Backbone interact. energy: 0.459 local terms energy: -148.094492 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: 4.925 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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -757.224249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.224249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.224249 (E_RNA) where: Base-Base interactions energy: -487.244 where: short stacking energy: -210.746 Base-Backbone interact. energy: -1.345 local terms energy: -268.634297 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -65.713 flat angles P-C4'-P energy: -40.314 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -750.175732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.175732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.175732 (E_RNA) where: Base-Base interactions energy: -487.694 where: short stacking energy: -232.724 Base-Backbone interact. energy: 0.356 local terms energy: -262.837289 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -35.003 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: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -704.121644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.121644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.121644 (E_RNA) where: Base-Base interactions energy: -461.385 where: short stacking energy: -217.349 Base-Backbone interact. energy: -1.746 local terms energy: -240.991342 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -706.210645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.210645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.210645 (E_RNA) where: Base-Base interactions energy: -453.880 where: short stacking energy: -217.421 Base-Backbone interact. energy: 0.210 local terms energy: -252.540638 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -59.105 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -54.056 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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -649.007719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.007719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.007719 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -187.458 Base-Backbone interact. energy: -1.037 local terms energy: -234.149468 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -553.768487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.768487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.768487 (E_RNA) where: Base-Base interactions energy: -350.947 where: short stacking energy: -148.337 Base-Backbone interact. energy: -0.786 local terms energy: -202.036093 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -485.844412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.844412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.844412 (E_RNA) where: Base-Base interactions energy: -275.160 where: short stacking energy: -137.064 Base-Backbone interact. energy: -0.898 local terms energy: -209.785992 where: bonds (distance) C4'-P energy: -56.815 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -290.107171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.107171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.107171 (E_RNA) where: Base-Base interactions energy: -107.282 where: short stacking energy: -88.094 Base-Backbone interact. energy: -0.744 local terms energy: -182.080965 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -352.592095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.592095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.592095 (E_RNA) where: Base-Base interactions energy: -177.155 where: short stacking energy: -95.706 Base-Backbone interact. energy: -0.366 local terms energy: -175.071061 where: bonds (distance) C4'-P energy: -54.269 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: 3.025 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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -241.094861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.094861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.094861 (E_RNA) where: Base-Base interactions energy: -69.674 where: short stacking energy: -64.258 Base-Backbone interact. energy: -0.631 local terms energy: -170.789361 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -768.291050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.291050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.291050 (E_RNA) where: Base-Base interactions energy: -508.761 where: short stacking energy: -205.306 Base-Backbone interact. energy: -1.063 local terms energy: -258.467313 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -61.645 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -54.835 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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -742.704001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.704001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.704001 (E_RNA) where: Base-Base interactions energy: -467.192 where: short stacking energy: -239.332 Base-Backbone interact. energy: -1.304 local terms energy: -274.207705 where: bonds (distance) C4'-P energy: -58.614 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -720.789037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.789037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.789037 (E_RNA) where: Base-Base interactions energy: -470.195 where: short stacking energy: -208.392 Base-Backbone interact. energy: -1.828 local terms energy: -248.765174 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -732.069379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.069379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.069379 (E_RNA) where: Base-Base interactions energy: -499.020 where: short stacking energy: -208.180 Base-Backbone interact. energy: -1.003 local terms energy: -232.046203 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -624.350094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.350094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.350094 (E_RNA) where: Base-Base interactions energy: -385.747 where: short stacking energy: -182.854 Base-Backbone interact. energy: -1.118 local terms energy: -237.484310 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -519.910723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.910723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.910723 (E_RNA) where: Base-Base interactions energy: -302.592 where: short stacking energy: -150.916 Base-Backbone interact. energy: -2.064 local terms energy: -215.254818 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -518.432766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.432766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.432766 (E_RNA) where: Base-Base interactions energy: -304.085 where: short stacking energy: -155.202 Base-Backbone interact. energy: -3.140 local terms energy: -211.207773 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -26.255 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: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -356.349953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.349953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.349953 (E_RNA) where: Base-Base interactions energy: -178.103 where: short stacking energy: -96.528 Base-Backbone interact. energy: 3.644 local terms energy: -181.891904 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -35.687 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: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -263.490083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.490083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.490083 (E_RNA) where: Base-Base interactions energy: -113.397 where: short stacking energy: -95.018 Base-Backbone interact. energy: -0.873 local terms energy: -149.220183 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -239.505296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.505296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.505296 (E_RNA) where: Base-Base interactions energy: -66.487 where: short stacking energy: -62.323 Base-Backbone interact. energy: 2.851 local terms energy: -175.869884 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: 7.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -747.713293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.713293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.713293 (E_RNA) where: Base-Base interactions energy: -479.644 where: short stacking energy: -242.011 Base-Backbone interact. energy: -0.720 local terms energy: -267.349287 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -62.458 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -738.841301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.841301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.841301 (E_RNA) where: Base-Base interactions energy: -467.366 where: short stacking energy: -210.413 Base-Backbone interact. energy: -1.760 local terms energy: -269.715638 where: bonds (distance) C4'-P energy: -59.445 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -41.859 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: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -786.088574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.088574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.088574 (E_RNA) where: Base-Base interactions energy: -519.305 where: short stacking energy: -237.327 Base-Backbone interact. energy: -0.541 local terms energy: -266.242189 where: bonds (distance) C4'-P energy: -57.631 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -62.815 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -57.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -666.438739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.438739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.438739 (E_RNA) where: Base-Base interactions energy: -415.469 where: short stacking energy: -188.157 Base-Backbone interact. energy: -0.337 local terms energy: -250.632720 where: bonds (distance) C4'-P energy: -58.300 bonds (distance) P-C4' energy: -60.803 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -49.925 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: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -670.895135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.895135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.895135 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -210.120 Base-Backbone interact. energy: -0.692 local terms energy: -239.640530 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -552.364848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.364848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.364848 (E_RNA) where: Base-Base interactions energy: -340.545 where: short stacking energy: -186.106 Base-Backbone interact. energy: -0.923 local terms energy: -210.896492 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -44.240 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: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -540.656288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.656288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.656288 (E_RNA) where: Base-Base interactions energy: -341.254 where: short stacking energy: -141.873 Base-Backbone interact. energy: -1.480 local terms energy: -197.922071 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -375.018838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.018838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.018838 (E_RNA) where: Base-Base interactions energy: -190.494 where: short stacking energy: -121.218 Base-Backbone interact. energy: -1.869 local terms energy: -182.655138 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -267.494094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.494094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.494094 (E_RNA) where: Base-Base interactions energy: -115.733 where: short stacking energy: -86.454 Base-Backbone interact. energy: 0.160 local terms energy: -151.921739 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -12.740 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -238.284053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.284053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.284053 (E_RNA) where: Base-Base interactions energy: -96.300 where: short stacking energy: -67.363 Base-Backbone interact. energy: -1.620 local terms energy: -140.363984 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: 14.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -802.086357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.086357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.086357 (E_RNA) where: Base-Base interactions energy: -529.980 where: short stacking energy: -228.211 Base-Backbone interact. energy: 1.053 local terms energy: -273.159356 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -64.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -872.979189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.979189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.979189 (E_RNA) where: Base-Base interactions energy: -598.718 where: short stacking energy: -245.409 Base-Backbone interact. energy: -4.631 local terms energy: -269.630171 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -66.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -754.197349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.197349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.197349 (E_RNA) where: Base-Base interactions energy: -510.514 where: short stacking energy: -224.384 Base-Backbone interact. energy: -0.422 local terms energy: -243.261524 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -804.414579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.414579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.414579 (E_RNA) where: Base-Base interactions energy: -544.832 where: short stacking energy: -248.867 Base-Backbone interact. energy: -0.078 local terms energy: -259.504228 where: bonds (distance) C4'-P energy: -58.953 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -727.976167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.976167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.976167 (E_RNA) where: Base-Base interactions energy: -472.942 where: short stacking energy: -220.275 Base-Backbone interact. energy: -1.267 local terms energy: -253.767113 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -592.070137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.070137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.070137 (E_RNA) where: Base-Base interactions energy: -372.060 where: short stacking energy: -184.331 Base-Backbone interact. energy: -1.048 local terms energy: -218.962439 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -42.932 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: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -504.736815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.736815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.736815 (E_RNA) where: Base-Base interactions energy: -296.600 where: short stacking energy: -149.436 Base-Backbone interact. energy: -1.425 local terms energy: -206.712206 where: bonds (distance) C4'-P energy: -61.005 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -400.571938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.571938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.571938 (E_RNA) where: Base-Base interactions energy: -202.990 where: short stacking energy: -119.248 Base-Backbone interact. energy: 0.290 local terms energy: -197.872872 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -250.131871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.131871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.131871 (E_RNA) where: Base-Base interactions energy: -102.695 where: short stacking energy: -73.766 Base-Backbone interact. energy: 0.742 local terms energy: -148.178282 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: 5.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -233.021071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.021071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.021071 (E_RNA) where: Base-Base interactions energy: -72.632 where: short stacking energy: -66.658 Base-Backbone interact. energy: 0.789 local terms energy: -161.178030 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: 5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -923.379256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.379256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.379256 (E_RNA) where: Base-Base interactions energy: -629.005 where: short stacking energy: -277.079 Base-Backbone interact. energy: -1.237 local terms energy: -293.137041 where: bonds (distance) C4'-P energy: -57.459 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -73.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -781.900607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.900607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.900607 (E_RNA) where: Base-Base interactions energy: -495.144 where: short stacking energy: -243.508 Base-Backbone interact. energy: -2.885 local terms energy: -283.871991 where: bonds (distance) C4'-P energy: -59.029 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -61.659 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -73.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -811.630902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.630902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.630902 (E_RNA) where: Base-Base interactions energy: -565.367 where: short stacking energy: -246.269 Base-Backbone interact. energy: -1.656 local terms energy: -244.608045 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -61.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -766.344081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.344081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.344081 (E_RNA) where: Base-Base interactions energy: -515.359 where: short stacking energy: -223.259 Base-Backbone interact. energy: 1.375 local terms energy: -252.359704 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -54.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -722.373980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.373980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.373980 (E_RNA) where: Base-Base interactions energy: -476.839 where: short stacking energy: -209.374 Base-Backbone interact. energy: -0.451 local terms energy: -245.083600 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -54.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -584.465303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.465303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.465303 (E_RNA) where: Base-Base interactions energy: -376.415 where: short stacking energy: -191.677 Base-Backbone interact. energy: 0.176 local terms energy: -208.225660 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -457.394138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.394138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.394138 (E_RNA) where: Base-Base interactions energy: -264.403 where: short stacking energy: -131.675 Base-Backbone interact. energy: -0.720 local terms energy: -192.271972 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -396.053331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.053331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.053331 (E_RNA) where: Base-Base interactions energy: -222.212 where: short stacking energy: -134.586 Base-Backbone interact. energy: 6.199 local terms energy: -180.040217 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -14.013 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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -256.470051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.470051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.470051 (E_RNA) where: Base-Base interactions energy: -106.267 where: short stacking energy: -97.438 Base-Backbone interact. energy: -1.564 local terms energy: -148.638362 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -52.914 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -238.792125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.792125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.792125 (E_RNA) where: Base-Base interactions energy: -63.942 where: short stacking energy: -50.589 Base-Backbone interact. energy: 0.069 local terms energy: -174.919113 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: 0.053 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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -909.547390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.547390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.547390 (E_RNA) where: Base-Base interactions energy: -618.705 where: short stacking energy: -265.788 Base-Backbone interact. energy: 0.303 local terms energy: -291.145670 where: bonds (distance) C4'-P energy: -57.752 bonds (distance) P-C4' energy: -60.201 flat angles C4'-P-C4' energy: -61.528 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -69.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -835.856027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.856027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.856027 (E_RNA) where: Base-Base interactions energy: -575.925 where: short stacking energy: -232.238 Base-Backbone interact. energy: -1.915 local terms energy: -258.016655 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -56.927 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: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -749.946380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.946380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.946380 (E_RNA) where: Base-Base interactions energy: -475.388 where: short stacking energy: -221.649 Base-Backbone interact. energy: -2.446 local terms energy: -272.112140 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -67.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -788.526311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.526311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.526311 (E_RNA) where: Base-Base interactions energy: -549.277 where: short stacking energy: -224.376 Base-Backbone interact. energy: -1.179 local terms energy: -238.069944 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -62.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -716.986132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.986132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.986132 (E_RNA) where: Base-Base interactions energy: -494.318 where: short stacking energy: -213.466 Base-Backbone interact. energy: 1.252 local terms energy: -223.920598 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -590.864551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.864551 (E_RNA) where: Base-Base interactions energy: -378.963 where: short stacking energy: -178.849 Base-Backbone interact. energy: -0.457 local terms energy: -211.444393 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -439.482128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.482128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.482128 (E_RNA) where: Base-Base interactions energy: -239.667 where: short stacking energy: -117.444 Base-Backbone interact. energy: 0.607 local terms energy: -200.422266 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -54.497 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -13.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -395.482108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.482108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.482108 (E_RNA) where: Base-Base interactions energy: -235.831 where: short stacking energy: -122.271 Base-Backbone interact. energy: -3.155 local terms energy: -156.495827 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -261.246448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.246448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.246448 (E_RNA) where: Base-Base interactions energy: -91.700 where: short stacking energy: -90.963 Base-Backbone interact. energy: -0.724 local terms energy: -168.822272 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -275.478444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.478444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.478444 (E_RNA) where: Base-Base interactions energy: -148.090 where: short stacking energy: -96.904 Base-Backbone interact. energy: -2.180 local terms energy: -125.208687 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -931.745443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.745443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.745443 (E_RNA) where: Base-Base interactions energy: -643.616 where: short stacking energy: -273.056 Base-Backbone interact. energy: -0.744 local terms energy: -287.385060 where: bonds (distance) C4'-P energy: -55.141 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -70.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -836.353466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.353466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.353466 (E_RNA) where: Base-Base interactions energy: -565.329 where: short stacking energy: -244.077 Base-Backbone interact. energy: -1.903 local terms energy: -269.121104 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -61.795 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: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -841.634996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.634996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.634996 (E_RNA) where: Base-Base interactions energy: -556.937 where: short stacking energy: -260.560 Base-Backbone interact. energy: -1.274 local terms energy: -283.424298 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -75.306 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: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -692.479058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.479058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.479058 (E_RNA) where: Base-Base interactions energy: -455.578 where: short stacking energy: -211.541 Base-Backbone interact. energy: -0.068 local terms energy: -236.832986 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -65.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -709.003841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.003841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.003841 (E_RNA) where: Base-Base interactions energy: -464.358 where: short stacking energy: -196.773 Base-Backbone interact. energy: 0.038 local terms energy: -244.684674 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -51.656 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: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -602.173875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.173875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.173875 (E_RNA) where: Base-Base interactions energy: -382.519 where: short stacking energy: -186.253 Base-Backbone interact. energy: 2.409 local terms energy: -222.063708 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -473.751364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.751364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.751364 (E_RNA) where: Base-Base interactions energy: -271.389 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.527 local terms energy: -201.834943 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -400.625511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.625511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.625511 (E_RNA) where: Base-Base interactions energy: -207.712 where: short stacking energy: -119.452 Base-Backbone interact. energy: -0.859 local terms energy: -192.055233 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -59.072 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -8.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -336.192801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.192801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.192801 (E_RNA) where: Base-Base interactions energy: -180.843 where: short stacking energy: -101.461 Base-Backbone interact. energy: -0.471 local terms energy: -154.878542 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: 2.531 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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -248.005805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.005805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.005805 (E_RNA) where: Base-Base interactions energy: -105.983 where: short stacking energy: -75.412 Base-Backbone interact. energy: 2.778 local terms energy: -144.800943 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: 11.619 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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -929.538150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.538150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.538150 (E_RNA) where: Base-Base interactions energy: -640.310 where: short stacking energy: -265.702 Base-Backbone interact. energy: -0.749 local terms energy: -288.478822 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -43.007 tors. eta vs tors. theta energy: -72.099 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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -840.620013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.620013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.620013 (E_RNA) where: Base-Base interactions energy: -567.351 where: short stacking energy: -233.796 Base-Backbone interact. energy: 0.542 local terms energy: -273.810917 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -60.746 flat angles C4'-P-C4' energy: -59.015 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -63.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -841.739548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.739548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.739548 (E_RNA) where: Base-Base interactions energy: -593.816 where: short stacking energy: -241.415 Base-Backbone interact. energy: -0.972 local terms energy: -246.951809 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -60.536 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -56.305 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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -753.296244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.296244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.296244 (E_RNA) where: Base-Base interactions energy: -510.754 where: short stacking energy: -217.304 Base-Backbone interact. energy: 1.277 local terms energy: -243.819269 where: bonds (distance) C4'-P energy: -57.622 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -58.858 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -649.631313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.631313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.631313 (E_RNA) where: Base-Base interactions energy: -443.555 where: short stacking energy: -187.427 Base-Backbone interact. energy: -0.746 local terms energy: -205.330840 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -42.955 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: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -644.282156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.282156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.282156 (E_RNA) where: Base-Base interactions energy: -409.789 where: short stacking energy: -188.903 Base-Backbone interact. energy: 0.574 local terms energy: -235.066871 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -497.270163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.270163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.270163 (E_RNA) where: Base-Base interactions energy: -306.484 where: short stacking energy: -163.547 Base-Backbone interact. energy: 2.320 local terms energy: -193.106477 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -28.819 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: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -409.077388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.077388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.077388 (E_RNA) where: Base-Base interactions energy: -225.285 where: short stacking energy: -124.951 Base-Backbone interact. energy: -1.614 local terms energy: -182.177842 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -20.084 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: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -362.709830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.709830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.709830 (E_RNA) where: Base-Base interactions energy: -212.195 where: short stacking energy: -124.229 Base-Backbone interact. energy: -0.383 local terms energy: -150.131677 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -243.227723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.227723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.227723 (E_RNA) where: Base-Base interactions energy: -89.487 where: short stacking energy: -71.599 Base-Backbone interact. energy: 2.183 local terms energy: -155.923905 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: 3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -913.663591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.663591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.663591 (E_RNA) where: Base-Base interactions energy: -640.305 where: short stacking energy: -260.750 Base-Backbone interact. energy: -1.417 local terms energy: -271.941189 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -67.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -870.849707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.849707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.849707 (E_RNA) where: Base-Base interactions energy: -605.907 where: short stacking energy: -242.351 Base-Backbone interact. energy: -1.999 local terms energy: -262.943876 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -59.684 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: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -830.530184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.530184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.530184 (E_RNA) where: Base-Base interactions energy: -573.491 where: short stacking energy: -229.177 Base-Backbone interact. energy: -0.636 local terms energy: -256.403808 where: bonds (distance) C4'-P energy: -58.884 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -758.471369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.471369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.471369 (E_RNA) where: Base-Base interactions energy: -526.594 where: short stacking energy: -230.075 Base-Backbone interact. energy: -0.819 local terms energy: -231.058265 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -30.898 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: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -706.057184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.057184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.057184 (E_RNA) where: Base-Base interactions energy: -458.432 where: short stacking energy: -207.810 Base-Backbone interact. energy: 1.718 local terms energy: -249.343133 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -560.324932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.324932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324932 (E_RNA) where: Base-Base interactions energy: -341.816 where: short stacking energy: -167.185 Base-Backbone interact. energy: 1.708 local terms energy: -220.216836 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -45.722 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: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -469.388233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.388233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.388233 (E_RNA) where: Base-Base interactions energy: -264.142 where: short stacking energy: -156.601 Base-Backbone interact. energy: 2.204 local terms energy: -207.449924 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -384.448663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.448663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.448663 (E_RNA) where: Base-Base interactions energy: -201.895 where: short stacking energy: -114.406 Base-Backbone interact. energy: -1.739 local terms energy: -180.815048 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -24.570 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: 20 Temperature: 1.300000 Total energy: -318.199686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.199686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.199686 (E_RNA) where: Base-Base interactions energy: -160.550 where: short stacking energy: -84.860 Base-Backbone interact. energy: -0.870 local terms energy: -156.779908 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -29.920 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: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -230.046070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.046070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.046070 (E_RNA) where: Base-Base interactions energy: -73.411 where: short stacking energy: -58.723 Base-Backbone interact. energy: -0.848 local terms energy: -155.787374 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -29.766 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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -927.050476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.050476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.050476 (E_RNA) where: Base-Base interactions energy: -645.836 where: short stacking energy: -264.809 Base-Backbone interact. energy: -1.092 local terms energy: -280.122281 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -62.033 flat angles C4'-P-C4' energy: -59.761 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -69.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -900.393321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.393321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.393321 (E_RNA) where: Base-Base interactions energy: -614.682 where: short stacking energy: -266.027 Base-Backbone interact. energy: -0.954 local terms energy: -284.757324 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -67.553 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -71.133 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: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -884.422860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.422860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.422860 (E_RNA) where: Base-Base interactions energy: -619.711 where: short stacking energy: -248.892 Base-Backbone interact. energy: -0.716 local terms energy: -263.995329 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -61.705 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -65.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -769.475163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.475163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.475163 (E_RNA) where: Base-Base interactions energy: -513.683 where: short stacking energy: -226.232 Base-Backbone interact. energy: 1.049 local terms energy: -256.841496 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -674.283525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.283525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.283525 (E_RNA) where: Base-Base interactions energy: -431.941 where: short stacking energy: -209.455 Base-Backbone interact. energy: -1.765 local terms energy: -240.576891 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -60.630 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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -500.922603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.922603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.922603 (E_RNA) where: Base-Base interactions energy: -281.958 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.885 local terms energy: -218.079623 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -56.218 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -30.153 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: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -490.331436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.331436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.331436 (E_RNA) where: Base-Base interactions energy: -275.033 where: short stacking energy: -137.216 Base-Backbone interact. energy: -1.323 local terms energy: -213.974828 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -59.284 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -394.562594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.562594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.562594 (E_RNA) where: Base-Base interactions energy: -217.985 where: short stacking energy: -131.182 Base-Backbone interact. energy: -0.513 local terms energy: -176.064475 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -11.422 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: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -316.682107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.682107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.682107 (E_RNA) where: Base-Base interactions energy: -155.191 where: short stacking energy: -97.698 Base-Backbone interact. energy: 1.235 local terms energy: -162.725635 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -8.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -242.161469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.161469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.161469 (E_RNA) where: Base-Base interactions energy: -94.692 where: short stacking energy: -82.988 Base-Backbone interact. energy: -0.796 local terms energy: -146.673469 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -922.108423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.108423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.108423 (E_RNA) where: Base-Base interactions energy: -640.450 where: short stacking energy: -262.264 Base-Backbone interact. energy: 0.111 local terms energy: -281.769172 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -81.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -885.459517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.459517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.459517 (E_RNA) where: Base-Base interactions energy: -607.936 where: short stacking energy: -255.256 Base-Backbone interact. energy: -1.522 local terms energy: -276.002344 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -61.117 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -67.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -935.234102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.234102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.234102 (E_RNA) where: Base-Base interactions energy: -676.931 where: short stacking energy: -263.257 Base-Backbone interact. energy: -0.766 local terms energy: -257.536757 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -69.786 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -767.493063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.493063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.493063 (E_RNA) where: Base-Base interactions energy: -505.895 where: short stacking energy: -233.565 Base-Backbone interact. energy: -0.857 local terms energy: -260.741803 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -683.130220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.130220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.130220 (E_RNA) where: Base-Base interactions energy: -434.496 where: short stacking energy: -212.665 Base-Backbone interact. energy: -0.223 local terms energy: -248.410431 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -38.192 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: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -586.620246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.620246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.620246 (E_RNA) where: Base-Base interactions energy: -356.945 where: short stacking energy: -164.681 Base-Backbone interact. energy: 0.462 local terms energy: -230.137301 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -35.639 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: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -489.388991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.388991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.388991 (E_RNA) where: Base-Base interactions energy: -287.358 where: short stacking energy: -145.042 Base-Backbone interact. energy: 0.673 local terms energy: -202.704231 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -388.119735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.119735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.119735 (E_RNA) where: Base-Base interactions energy: -217.769 where: short stacking energy: -114.654 Base-Backbone interact. energy: -1.910 local terms energy: -168.440534 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -350.337649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.337649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.337649 (E_RNA) where: Base-Base interactions energy: -188.954 where: short stacking energy: -113.386 Base-Backbone interact. energy: -0.099 local terms energy: -161.284295 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -6.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -236.541444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.541444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.541444 (E_RNA) where: Base-Base interactions energy: -96.691 where: short stacking energy: -61.192 Base-Backbone interact. energy: 0.749 local terms energy: -140.599187 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: 6.932 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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -927.092187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.092187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.092187 (E_RNA) where: Base-Base interactions energy: -641.625 where: short stacking energy: -273.792 Base-Backbone interact. energy: -1.615 local terms energy: -283.852548 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -80.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -957.571200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.571200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.571200 (E_RNA) where: Base-Base interactions energy: -681.967 where: short stacking energy: -268.448 Base-Backbone interact. energy: -1.054 local terms energy: -274.550149 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -76.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -840.303293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.303293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.303293 (E_RNA) where: Base-Base interactions energy: -594.341 where: short stacking energy: -220.464 Base-Backbone interact. energy: -0.022 local terms energy: -245.940315 where: bonds (distance) C4'-P energy: -58.412 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -59.641 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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -781.041092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.041092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.041092 (E_RNA) where: Base-Base interactions energy: -524.000 where: short stacking energy: -227.012 Base-Backbone interact. energy: -0.172 local terms energy: -256.868992 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -714.487530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.487530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.487530 (E_RNA) where: Base-Base interactions energy: -473.735 where: short stacking energy: -212.539 Base-Backbone interact. energy: -0.986 local terms energy: -239.766303 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -611.142859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.142859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.142859 (E_RNA) where: Base-Base interactions energy: -373.826 where: short stacking energy: -184.263 Base-Backbone interact. energy: -0.917 local terms energy: -236.399807 where: bonds (distance) C4'-P energy: -57.477 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -447.269107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.269107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.269107 (E_RNA) where: Base-Base interactions energy: -255.712 where: short stacking energy: -122.817 Base-Backbone interact. energy: -1.803 local terms energy: -189.753583 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -362.091542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.091542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.091542 (E_RNA) where: Base-Base interactions energy: -182.982 where: short stacking energy: -112.784 Base-Backbone interact. energy: -0.780 local terms energy: -178.329796 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -12.576 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: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -324.617349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.617349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.617349 (E_RNA) where: Base-Base interactions energy: -163.008 where: short stacking energy: -93.306 Base-Backbone interact. energy: -1.932 local terms energy: -159.677711 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: 9.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -257.037948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.037948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.037948 (E_RNA) where: Base-Base interactions energy: -109.574 where: short stacking energy: -67.429 Base-Backbone interact. energy: 1.061 local terms energy: -148.524856 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: 2.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -983.301233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.301233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.301233 (E_RNA) where: Base-Base interactions energy: -701.597 where: short stacking energy: -275.957 Base-Backbone interact. energy: -1.307 local terms energy: -280.397042 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -63.289 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -69.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -914.466181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.466181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.466181 (E_RNA) where: Base-Base interactions energy: -634.907 where: short stacking energy: -264.690 Base-Backbone interact. energy: -0.367 local terms energy: -279.192523 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -77.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -823.046515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.046515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.046515 (E_RNA) where: Base-Base interactions energy: -549.904 where: short stacking energy: -249.928 Base-Backbone interact. energy: -0.525 local terms energy: -272.618046 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -69.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -817.146959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.146959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.146959 (E_RNA) where: Base-Base interactions energy: -565.194 where: short stacking energy: -242.626 Base-Backbone interact. energy: 1.824 local terms energy: -253.776261 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -70.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -758.361346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.361346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.361346 (E_RNA) where: Base-Base interactions energy: -510.504 where: short stacking energy: -223.909 Base-Backbone interact. energy: -0.434 local terms energy: -247.423844 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -613.083610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.083610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.083610 (E_RNA) where: Base-Base interactions energy: -378.713 where: short stacking energy: -195.759 Base-Backbone interact. energy: -1.158 local terms energy: -233.211831 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -28.659 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: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -439.066754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.066754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.066754 (E_RNA) where: Base-Base interactions energy: -247.126 where: short stacking energy: -142.722 Base-Backbone interact. energy: 1.312 local terms energy: -193.252823 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -21.117 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: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -418.457810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.457810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.457810 (E_RNA) where: Base-Base interactions energy: -226.149 where: short stacking energy: -114.514 Base-Backbone interact. energy: -1.459 local terms energy: -190.850187 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -292.168392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.168392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.168392 (E_RNA) where: Base-Base interactions energy: -121.863 where: short stacking energy: -72.650 Base-Backbone interact. energy: -1.048 local terms energy: -169.257626 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: 10.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -274.246238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.246238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.246238 (E_RNA) where: Base-Base interactions energy: -121.303 where: short stacking energy: -76.479 Base-Backbone interact. energy: 0.764 local terms energy: -153.707167 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: 7.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -991.250086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.250086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.250086 (E_RNA) where: Base-Base interactions energy: -706.169 where: short stacking energy: -272.784 Base-Backbone interact. energy: -1.566 local terms energy: -283.515212 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -40.657 tors. eta vs tors. theta energy: -69.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -898.047089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.047089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.047089 (E_RNA) where: Base-Base interactions energy: -608.576 where: short stacking energy: -263.644 Base-Backbone interact. energy: -1.272 local terms energy: -288.198673 where: bonds (distance) C4'-P energy: -57.795 bonds (distance) P-C4' energy: -57.783 flat angles C4'-P-C4' energy: -64.166 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -70.903 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: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -810.993457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.993457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.993457 (E_RNA) where: Base-Base interactions energy: -534.471 where: short stacking energy: -249.163 Base-Backbone interact. energy: -0.494 local terms energy: -276.029139 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -60.592 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: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -819.435391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.435391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.435391 (E_RNA) where: Base-Base interactions energy: -565.105 where: short stacking energy: -238.899 Base-Backbone interact. energy: -2.085 local terms energy: -252.244486 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -64.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -788.634063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.634063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.634063 (E_RNA) where: Base-Base interactions energy: -533.126 where: short stacking energy: -226.726 Base-Backbone interact. energy: -0.755 local terms energy: -254.753457 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -66.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -594.079243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.079243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.079243 (E_RNA) where: Base-Base interactions energy: -371.622 where: short stacking energy: -178.224 Base-Backbone interact. energy: -1.517 local terms energy: -220.940112 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -34.839 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: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -456.271863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.271863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.271863 (E_RNA) where: Base-Base interactions energy: -264.395 where: short stacking energy: -116.986 Base-Backbone interact. energy: -1.176 local terms energy: -190.701217 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -414.154329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.154329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.154329 (E_RNA) where: Base-Base interactions energy: -226.192 where: short stacking energy: -109.203 Base-Backbone interact. energy: -0.848 local terms energy: -187.114154 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -299.680382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.680382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.680382 (E_RNA) where: Base-Base interactions energy: -138.272 where: short stacking energy: -69.750 Base-Backbone interact. energy: -1.573 local terms energy: -159.835195 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: 1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -283.074856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.074856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.074856 (E_RNA) where: Base-Base interactions energy: -141.323 where: short stacking energy: -70.597 Base-Backbone interact. energy: 1.985 local terms energy: -143.736941 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: 8.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -981.447242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.447242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.447242 (E_RNA) where: Base-Base interactions energy: -695.325 where: short stacking energy: -259.780 Base-Backbone interact. energy: -0.374 local terms energy: -285.748674 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -67.765 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -65.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -899.484109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.484109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.484109 (E_RNA) where: Base-Base interactions energy: -608.236 where: short stacking energy: -248.162 Base-Backbone interact. energy: 0.317 local terms energy: -291.565701 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -72.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -831.663583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.663583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.663583 (E_RNA) where: Base-Base interactions energy: -552.532 where: short stacking energy: -252.837 Base-Backbone interact. energy: -0.583 local terms energy: -278.548750 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -49.189 tors. eta vs tors. theta energy: -70.094 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: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -797.739865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.739865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.739865 (E_RNA) where: Base-Base interactions energy: -527.250 where: short stacking energy: -244.385 Base-Backbone interact. energy: 0.457 local terms energy: -270.946895 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -58.788 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -63.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -804.763773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.763773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.763773 (E_RNA) where: Base-Base interactions energy: -537.782 where: short stacking energy: -227.489 Base-Backbone interact. energy: -0.385 local terms energy: -266.596218 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -60.839 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -65.272 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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -601.362289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.362289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.362289 (E_RNA) where: Base-Base interactions energy: -368.052 where: short stacking energy: -188.712 Base-Backbone interact. energy: -0.436 local terms energy: -232.874206 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -32.872 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: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -486.186528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.186528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.186528 (E_RNA) where: Base-Base interactions energy: -289.244 where: short stacking energy: -141.023 Base-Backbone interact. energy: 3.584 local terms energy: -200.527035 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -339.591073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.591073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.591073 (E_RNA) where: Base-Base interactions energy: -173.478 where: short stacking energy: -103.132 Base-Backbone interact. energy: -1.666 local terms energy: -164.446835 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -309.319593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.319593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.319593 (E_RNA) where: Base-Base interactions energy: -164.696 where: short stacking energy: -98.173 Base-Backbone interact. energy: 0.511 local terms energy: -145.134097 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -316.892607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.892607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.892607 (E_RNA) where: Base-Base interactions energy: -163.540 where: short stacking energy: -89.794 Base-Backbone interact. energy: -0.890 local terms energy: -152.462427 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -976.505915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.505915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.505915 (E_RNA) where: Base-Base interactions energy: -702.471 where: short stacking energy: -272.717 Base-Backbone interact. energy: -0.666 local terms energy: -273.368646 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -67.426 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -840.524548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.524548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.524548 (E_RNA) where: Base-Base interactions energy: -574.712 where: short stacking energy: -242.167 Base-Backbone interact. energy: 0.472 local terms energy: -266.285115 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -60.769 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -60.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -878.621246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.621246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.621246 (E_RNA) where: Base-Base interactions energy: -586.903 where: short stacking energy: -244.131 Base-Backbone interact. energy: -1.266 local terms energy: -290.451887 where: bonds (distance) C4'-P energy: -56.678 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -76.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -824.702897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.702897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.702897 (E_RNA) where: Base-Base interactions energy: -579.186 where: short stacking energy: -252.402 Base-Backbone interact. energy: 2.894 local terms energy: -248.411033 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -67.447 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: 27 Temperature: 1.100000 Total energy: -768.283080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.283080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.283080 (E_RNA) where: Base-Base interactions energy: -520.684 where: short stacking energy: -225.777 Base-Backbone interact. energy: 0.013 local terms energy: -247.611828 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -61.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -598.204430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.204430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.204430 (E_RNA) where: Base-Base interactions energy: -362.089 where: short stacking energy: -194.456 Base-Backbone interact. energy: -0.799 local terms energy: -235.316499 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -475.490029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.490029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.490029 (E_RNA) where: Base-Base interactions energy: -278.059 where: short stacking energy: -139.774 Base-Backbone interact. energy: -0.106 local terms energy: -197.324546 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -339.908396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.908396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.908396 (E_RNA) where: Base-Base interactions energy: -177.547 where: short stacking energy: -112.577 Base-Backbone interact. energy: 1.083 local terms energy: -163.443993 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -366.517957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.517957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.517957 (E_RNA) where: Base-Base interactions energy: -202.689 where: short stacking energy: -120.031 Base-Backbone interact. energy: -1.492 local terms energy: -162.336741 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -9.729 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -314.750505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.750505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.750505 (E_RNA) where: Base-Base interactions energy: -160.185 where: short stacking energy: -94.551 Base-Backbone interact. energy: 1.041 local terms energy: -155.606429 where: bonds (distance) C4'-P energy: -54.499 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: 9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -992.351374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.351374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.351374 (E_RNA) where: Base-Base interactions energy: -724.891 where: short stacking energy: -279.239 Base-Backbone interact. energy: -0.825 local terms energy: -266.635671 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -69.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -868.334324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.334324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.334324 (E_RNA) where: Base-Base interactions energy: -606.545 where: short stacking energy: -242.728 Base-Backbone interact. energy: -1.408 local terms energy: -260.381571 where: bonds (distance) C4'-P energy: -57.481 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -63.249 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -895.249576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.249576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.249576 (E_RNA) where: Base-Base interactions energy: -620.240 where: short stacking energy: -245.685 Base-Backbone interact. energy: 0.246 local terms energy: -275.255659 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -71.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -835.827201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.827201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.827201 (E_RNA) where: Base-Base interactions energy: -562.460 where: short stacking energy: -237.732 Base-Backbone interact. energy: -0.311 local terms energy: -273.055854 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -58.556 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -37.603 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: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -766.961428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.961428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.961428 (E_RNA) where: Base-Base interactions energy: -514.281 where: short stacking energy: -232.227 Base-Backbone interact. energy: 0.047 local terms energy: -252.727150 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -65.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -605.848134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.848134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.848134 (E_RNA) where: Base-Base interactions energy: -361.688 where: short stacking energy: -184.265 Base-Backbone interact. energy: -0.611 local terms energy: -243.548772 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -500.991367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.991367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.991367 (E_RNA) where: Base-Base interactions energy: -298.446 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.680 local terms energy: -201.865061 where: bonds (distance) C4'-P energy: -60.043 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -22.542 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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -332.955663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.955663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.955663 (E_RNA) where: Base-Base interactions energy: -139.976 where: short stacking energy: -95.808 Base-Backbone interact. energy: 3.827 local terms energy: -196.806119 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -313.277631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.277631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.277631 (E_RNA) where: Base-Base interactions energy: -135.239 where: short stacking energy: -85.957 Base-Backbone interact. energy: 2.445 local terms energy: -180.482948 where: bonds (distance) C4'-P energy: -58.167 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: 1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -344.258797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.258797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.258797 (E_RNA) where: Base-Base interactions energy: -167.979 where: short stacking energy: -83.510 Base-Backbone interact. energy: -0.765 local terms energy: -175.513962 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: 3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -975.301088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.301088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.301088 (E_RNA) where: Base-Base interactions energy: -691.098 where: short stacking energy: -283.399 Base-Backbone interact. energy: -1.278 local terms energy: -282.925102 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -76.289 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: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -903.380281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.380281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.380281 (E_RNA) where: Base-Base interactions energy: -611.097 where: short stacking energy: -251.150 Base-Backbone interact. energy: -0.338 local terms energy: -291.945788 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -61.829 flat angles C4'-P-C4' energy: -62.248 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -74.634 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: 29 Temperature: 1.000000 Total energy: -863.065822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.065822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.065822 (E_RNA) where: Base-Base interactions energy: -599.648 where: short stacking energy: -262.667 Base-Backbone interact. energy: -0.075 local terms energy: -263.343179 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -820.905231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.905231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.905231 (E_RNA) where: Base-Base interactions energy: -563.147 where: short stacking energy: -246.352 Base-Backbone interact. energy: -1.425 local terms energy: -256.333235 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -70.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -786.057145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.057145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.057145 (E_RNA) where: Base-Base interactions energy: -531.998 where: short stacking energy: -235.026 Base-Backbone interact. energy: 1.788 local terms energy: -255.846762 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -70.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -587.762524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.762524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.762524 (E_RNA) where: Base-Base interactions energy: -364.616 where: short stacking energy: -170.197 Base-Backbone interact. energy: -1.978 local terms energy: -221.168570 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -34.361 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: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -625.458717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.458717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.458717 (E_RNA) where: Base-Base interactions energy: -389.254 where: short stacking energy: -192.947 Base-Backbone interact. energy: -1.431 local terms energy: -234.773164 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -337.539286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.539286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.539286 (E_RNA) where: Base-Base interactions energy: -164.334 where: short stacking energy: -95.968 Base-Backbone interact. energy: -1.421 local terms energy: -171.784640 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -278.980132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.980132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.980132 (E_RNA) where: Base-Base interactions energy: -115.348 where: short stacking energy: -93.548 Base-Backbone interact. energy: -0.356 local terms energy: -163.275651 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: 2.222 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: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -325.021012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.021012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.021012 (E_RNA) where: Base-Base interactions energy: -156.850 where: short stacking energy: -80.730 Base-Backbone interact. energy: -1.157 local terms energy: -167.013493 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -8.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -949.421489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.421489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.421489 (E_RNA) where: Base-Base interactions energy: -675.267 where: short stacking energy: -265.498 Base-Backbone interact. energy: -0.967 local terms energy: -273.186693 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -69.328 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: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -907.633293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.633293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.633293 (E_RNA) where: Base-Base interactions energy: -637.577 where: short stacking energy: -249.493 Base-Backbone interact. energy: -0.837 local terms energy: -269.219472 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -851.114491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.114491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.114491 (E_RNA) where: Base-Base interactions energy: -570.937 where: short stacking energy: -244.505 Base-Backbone interact. energy: -0.200 local terms energy: -279.977843 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -71.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -828.143853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.143853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.143853 (E_RNA) where: Base-Base interactions energy: -555.734 where: short stacking energy: -232.169 Base-Backbone interact. energy: 0.057 local terms energy: -272.466577 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -64.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -792.787741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.787741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.787741 (E_RNA) where: Base-Base interactions energy: -550.667 where: short stacking energy: -215.648 Base-Backbone interact. energy: -1.036 local terms energy: -241.084511 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -59.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -616.582058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.582058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.582058 (E_RNA) where: Base-Base interactions energy: -385.678 where: short stacking energy: -186.387 Base-Backbone interact. energy: -0.336 local terms energy: -230.567738 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -585.954433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.954433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.954433 (E_RNA) where: Base-Base interactions energy: -358.081 where: short stacking energy: -181.148 Base-Backbone interact. energy: -0.671 local terms energy: -227.201719 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -25.534 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: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -368.489258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.489258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.489258 (E_RNA) where: Base-Base interactions energy: -177.349 where: short stacking energy: -103.432 Base-Backbone interact. energy: 1.659 local terms energy: -192.799456 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -267.883946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.883946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.883946 (E_RNA) where: Base-Base interactions energy: -110.898 where: short stacking energy: -71.995 Base-Backbone interact. energy: -2.563 local terms energy: -154.422729 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: 3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -234.538708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.538708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.538708 (E_RNA) where: Base-Base interactions energy: -85.186 where: short stacking energy: -65.173 Base-Backbone interact. energy: 0.964 local terms energy: -150.316833 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: 12.674 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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -989.379324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.379324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.379324 (E_RNA) where: Base-Base interactions energy: -709.893 where: short stacking energy: -275.653 Base-Backbone interact. energy: -1.073 local terms energy: -278.413195 where: bonds (distance) C4'-P energy: -62.210 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -72.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -911.858022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.858022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.858022 (E_RNA) where: Base-Base interactions energy: -635.312 where: short stacking energy: -263.495 Base-Backbone interact. energy: -0.767 local terms energy: -275.778263 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -61.883 flat angles C4'-P-C4' energy: -56.698 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -70.696 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: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -836.510478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.510478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.510478 (E_RNA) where: Base-Base interactions energy: -562.676 where: short stacking energy: -245.808 Base-Backbone interact. energy: -1.743 local terms energy: -272.092251 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -64.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -821.852994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.852994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.852994 (E_RNA) where: Base-Base interactions energy: -556.939 where: short stacking energy: -221.123 Base-Backbone interact. energy: -0.747 local terms energy: -264.166422 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -69.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -738.430672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.430672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.430672 (E_RNA) where: Base-Base interactions energy: -478.045 where: short stacking energy: -203.737 Base-Backbone interact. energy: 2.155 local terms energy: -262.540288 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -38.920 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: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -580.931605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.931605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.931605 (E_RNA) where: Base-Base interactions energy: -368.778 where: short stacking energy: -189.842 Base-Backbone interact. energy: 0.250 local terms energy: -212.402846 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -566.222704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.222704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.222704 (E_RNA) where: Base-Base interactions energy: -347.549 where: short stacking energy: -149.550 Base-Backbone interact. energy: -1.239 local terms energy: -217.434086 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -400.465972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.465972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.465972 (E_RNA) where: Base-Base interactions energy: -223.600 where: short stacking energy: -136.938 Base-Backbone interact. energy: -0.467 local terms energy: -176.399782 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -18.027 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: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -267.431183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.431183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.431183 (E_RNA) where: Base-Base interactions energy: -106.943 where: short stacking energy: -76.018 Base-Backbone interact. energy: -0.618 local terms energy: -159.869468 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: 4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -245.066517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.066517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.066517 (E_RNA) where: Base-Base interactions energy: -90.847 where: short stacking energy: -59.700 Base-Backbone interact. energy: -0.478 local terms energy: -153.741550 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: 8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -998.453298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.453298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.453298 (E_RNA) where: Base-Base interactions energy: -702.253 where: short stacking energy: -277.714 Base-Backbone interact. energy: 1.020 local terms energy: -297.219502 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -75.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -908.617129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.617129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.617129 (E_RNA) where: Base-Base interactions energy: -634.860 where: short stacking energy: -263.230 Base-Backbone interact. energy: -0.190 local terms energy: -273.567428 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -77.538 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: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -865.796361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.796361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.796361 (E_RNA) where: Base-Base interactions energy: -587.502 where: short stacking energy: -260.008 Base-Backbone interact. energy: -2.730 local terms energy: -275.563687 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -43.423 tors. eta vs tors. theta energy: -73.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -836.219777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.219777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.219777 (E_RNA) where: Base-Base interactions energy: -575.775 where: short stacking energy: -248.966 Base-Backbone interact. energy: 5.834 local terms energy: -266.278481 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -68.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -788.680381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.680381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.680381 (E_RNA) where: Base-Base interactions energy: -539.379 where: short stacking energy: -202.918 Base-Backbone interact. energy: -2.726 local terms energy: -246.575352 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -42.151 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: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -593.252317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.252317 (E_RNA) where: Base-Base interactions energy: -394.466 where: short stacking energy: -209.661 Base-Backbone interact. energy: 0.278 local terms energy: -199.064282 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -588.076447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.076447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.076447 (E_RNA) where: Base-Base interactions energy: -380.978 where: short stacking energy: -184.188 Base-Backbone interact. energy: -0.439 local terms energy: -206.659384 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -401.439554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.439554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.439554 (E_RNA) where: Base-Base interactions energy: -214.400 where: short stacking energy: -122.111 Base-Backbone interact. energy: -0.489 local terms energy: -186.550722 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -327.157296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.157296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.157296 (E_RNA) where: Base-Base interactions energy: -157.616 where: short stacking energy: -92.997 Base-Backbone interact. energy: -0.898 local terms energy: -168.643866 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -229.703693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.703693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.703693 (E_RNA) where: Base-Base interactions energy: -52.094 where: short stacking energy: -47.120 Base-Backbone interact. energy: -0.832 local terms energy: -176.777169 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: 0.573 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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -991.878573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.878573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.878573 (E_RNA) where: Base-Base interactions energy: -698.807 where: short stacking energy: -276.771 Base-Backbone interact. energy: -2.413 local terms energy: -290.658030 where: bonds (distance) C4'-P energy: -65.468 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -71.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -900.652453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.652453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.652453 (E_RNA) where: Base-Base interactions energy: -620.497 where: short stacking energy: -254.971 Base-Backbone interact. energy: -0.520 local terms energy: -279.635503 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -74.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -851.409996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.409996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.409996 (E_RNA) where: Base-Base interactions energy: -597.087 where: short stacking energy: -246.476 Base-Backbone interact. energy: 0.067 local terms energy: -254.390685 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -62.460 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -852.915813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.915813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.915813 (E_RNA) where: Base-Base interactions energy: -596.660 where: short stacking energy: -256.671 Base-Backbone interact. energy: -1.466 local terms energy: -254.789738 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -72.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -761.720491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.720491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.720491 (E_RNA) where: Base-Base interactions energy: -509.501 where: short stacking energy: -196.838 Base-Backbone interact. energy: -2.094 local terms energy: -250.124925 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -48.535 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: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -612.539067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.539067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.539067 (E_RNA) where: Base-Base interactions energy: -391.143 where: short stacking energy: -182.293 Base-Backbone interact. energy: -0.829 local terms energy: -220.566947 where: bonds (distance) C4'-P energy: -55.309 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -594.863630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.863630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.863630 (E_RNA) where: Base-Base interactions energy: -370.773 where: short stacking energy: -196.773 Base-Backbone interact. energy: 2.509 local terms energy: -226.599884 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -382.365327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.365327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.365327 (E_RNA) where: Base-Base interactions energy: -195.600 where: short stacking energy: -117.909 Base-Backbone interact. energy: -2.260 local terms energy: -184.505360 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -332.489649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.489649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.489649 (E_RNA) where: Base-Base interactions energy: -149.901 where: short stacking energy: -105.829 Base-Backbone interact. energy: 1.036 local terms energy: -183.624444 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -19.139 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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -250.634192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.634192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.634192 (E_RNA) where: Base-Base interactions energy: -89.283 where: short stacking energy: -72.328 Base-Backbone interact. energy: 1.582 local terms energy: -162.932688 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: 1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -991.307309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.307309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.307309 (E_RNA) where: Base-Base interactions energy: -712.200 where: short stacking energy: -273.228 Base-Backbone interact. energy: -1.106 local terms energy: -278.001521 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -65.775 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -80.279 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: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -910.060298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.060298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.060298 (E_RNA) where: Base-Base interactions energy: -614.533 where: short stacking energy: -259.834 Base-Backbone interact. energy: -0.302 local terms energy: -295.226161 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -45.106 tors. eta vs tors. theta energy: -77.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -895.028846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.028846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.028846 (E_RNA) where: Base-Base interactions energy: -629.600 where: short stacking energy: -279.833 Base-Backbone interact. energy: -2.092 local terms energy: -263.336648 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -69.696 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: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -848.753521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.753521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.753521 (E_RNA) where: Base-Base interactions energy: -575.797 where: short stacking energy: -247.384 Base-Backbone interact. energy: -0.303 local terms energy: -272.653290 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -59.392 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -67.342 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: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -789.507672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.507672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.507672 (E_RNA) where: Base-Base interactions energy: -536.697 where: short stacking energy: -232.583 Base-Backbone interact. energy: 0.383 local terms energy: -253.193027 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -635.198990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.198990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.198990 (E_RNA) where: Base-Base interactions energy: -383.207 where: short stacking energy: -177.771 Base-Backbone interact. energy: -0.104 local terms energy: -251.887606 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -63.402 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -566.823106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.823106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.823106 (E_RNA) where: Base-Base interactions energy: -356.983 where: short stacking energy: -178.468 Base-Backbone interact. energy: -0.479 local terms energy: -209.360673 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -354.890765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.890765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.890765 (E_RNA) where: Base-Base interactions energy: -166.940 where: short stacking energy: -101.877 Base-Backbone interact. energy: -0.800 local terms energy: -187.150602 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -30.084 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: 34 Temperature: 1.300000 Total energy: -323.021155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.021155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.021155 (E_RNA) where: Base-Base interactions energy: -147.981 where: short stacking energy: -86.950 Base-Backbone interact. energy: -1.988 local terms energy: -173.051816 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -258.871799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.871799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.871799 (E_RNA) where: Base-Base interactions energy: -109.629 where: short stacking energy: -76.082 Base-Backbone interact. energy: -1.616 local terms energy: -147.627152 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -983.642936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.642936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.642936 (E_RNA) where: Base-Base interactions energy: -695.122 where: short stacking energy: -271.598 Base-Backbone interact. energy: -1.225 local terms energy: -287.296070 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -64.323 flat angles C4'-P-C4' energy: -62.318 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -74.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -913.213176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.213176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.213176 (E_RNA) where: Base-Base interactions energy: -625.231 where: short stacking energy: -262.544 Base-Backbone interact. energy: -0.313 local terms energy: -287.668538 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -74.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -885.981955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.981955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.981955 (E_RNA) where: Base-Base interactions energy: -621.214 where: short stacking energy: -244.076 Base-Backbone interact. energy: -0.254 local terms energy: -264.514389 where: bonds (distance) C4'-P energy: -59.259 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -69.708 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: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -879.479512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.479512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.479512 (E_RNA) where: Base-Base interactions energy: -605.252 where: short stacking energy: -267.088 Base-Backbone interact. energy: -1.222 local terms energy: -273.005501 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -62.802 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -78.100 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: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -751.457182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.457182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.457182 (E_RNA) where: Base-Base interactions energy: -512.761 where: short stacking energy: -213.115 Base-Backbone interact. energy: -0.724 local terms energy: -237.972797 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -647.860129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.860129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.860129 (E_RNA) where: Base-Base interactions energy: -413.392 where: short stacking energy: -199.023 Base-Backbone interact. energy: -1.444 local terms energy: -233.024390 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -593.942977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.942977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.942977 (E_RNA) where: Base-Base interactions energy: -356.380 where: short stacking energy: -193.750 Base-Backbone interact. energy: -1.674 local terms energy: -235.889331 where: bonds (distance) C4'-P energy: -58.772 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -46.449 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -346.183251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.183251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.183251 (E_RNA) where: Base-Base interactions energy: -172.931 where: short stacking energy: -90.940 Base-Backbone interact. energy: 0.262 local terms energy: -173.514209 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -333.967291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.967291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.967291 (E_RNA) where: Base-Base interactions energy: -171.618 where: short stacking energy: -91.816 Base-Backbone interact. energy: -1.302 local terms energy: -161.046958 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -232.639289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.639289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.639289 (E_RNA) where: Base-Base interactions energy: -103.569 where: short stacking energy: -64.593 Base-Backbone interact. energy: 3.761 local terms energy: -132.831624 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: 7.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -985.363239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.363239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.363239 (E_RNA) where: Base-Base interactions energy: -693.748 where: short stacking energy: -275.729 Base-Backbone interact. energy: -0.754 local terms energy: -290.861111 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -67.206 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -73.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -891.961652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.961652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.961652 (E_RNA) where: Base-Base interactions energy: -603.305 where: short stacking energy: -251.006 Base-Backbone interact. energy: -1.913 local terms energy: -286.743096 where: bonds (distance) C4'-P energy: -58.962 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -70.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -879.570197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.570197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.570197 (E_RNA) where: Base-Base interactions energy: -602.351 where: short stacking energy: -238.636 Base-Backbone interact. energy: -0.401 local terms energy: -276.817865 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -75.201 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: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -889.064889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.064889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.064889 (E_RNA) where: Base-Base interactions energy: -592.549 where: short stacking energy: -262.211 Base-Backbone interact. energy: 2.944 local terms energy: -299.459531 where: bonds (distance) C4'-P energy: -58.721 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -64.718 flat angles P-C4'-P energy: -45.008 tors. eta vs tors. theta energy: -76.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -786.437757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.437757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.437757 (E_RNA) where: Base-Base interactions energy: -526.320 where: short stacking energy: -223.972 Base-Backbone interact. energy: -1.970 local terms energy: -258.147300 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -63.340 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -617.446542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.446542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.446542 (E_RNA) where: Base-Base interactions energy: -385.354 where: short stacking energy: -169.926 Base-Backbone interact. energy: 0.376 local terms energy: -232.468363 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -41.626 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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -594.050696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050696 (E_RNA) where: Base-Base interactions energy: -362.857 where: short stacking energy: -184.607 Base-Backbone interact. energy: -0.664 local terms energy: -230.529959 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -42.168 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: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -335.583729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.583729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.583729 (E_RNA) where: Base-Base interactions energy: -169.187 where: short stacking energy: -100.940 Base-Backbone interact. energy: -1.337 local terms energy: -165.059658 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -309.010531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.010531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.010531 (E_RNA) where: Base-Base interactions energy: -157.751 where: short stacking energy: -82.879 Base-Backbone interact. energy: -0.663 local terms energy: -150.596460 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -229.417248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.417248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.417248 (E_RNA) where: Base-Base interactions energy: -83.922 where: short stacking energy: -57.455 Base-Backbone interact. energy: 4.887 local terms energy: -150.381486 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: 9.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1005.620255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.620255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.620255 (E_RNA) where: Base-Base interactions energy: -707.009 where: short stacking energy: -270.213 Base-Backbone interact. energy: 0.197 local terms energy: -298.808675 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -60.945 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -73.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -923.395355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.395355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.395355 (E_RNA) where: Base-Base interactions energy: -639.337 where: short stacking energy: -273.535 Base-Backbone interact. energy: -1.073 local terms energy: -282.985052 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -56.768 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -78.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -875.421662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.421662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.421662 (E_RNA) where: Base-Base interactions energy: -605.628 where: short stacking energy: -257.966 Base-Backbone interact. energy: -0.008 local terms energy: -269.785762 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -74.432 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: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -869.413835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.413835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.413835 (E_RNA) where: Base-Base interactions energy: -606.915 where: short stacking energy: -246.228 Base-Backbone interact. energy: 0.987 local terms energy: -263.485525 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -70.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -795.233388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.233388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.233388 (E_RNA) where: Base-Base interactions energy: -553.365 where: short stacking energy: -233.149 Base-Backbone interact. energy: -0.007 local terms energy: -241.861012 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -59.921 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: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -634.817895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.817895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.817895 (E_RNA) where: Base-Base interactions energy: -395.384 where: short stacking energy: -184.909 Base-Backbone interact. energy: -0.907 local terms energy: -238.527097 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -54.481 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: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -559.288309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.288309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.288309 (E_RNA) where: Base-Base interactions energy: -353.105 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.471 local terms energy: -205.712028 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -348.040449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.040449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.040449 (E_RNA) where: Base-Base interactions energy: -186.083 where: short stacking energy: -117.074 Base-Backbone interact. energy: 2.222 local terms energy: -164.179338 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: 1.230 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: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -318.264564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.264564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.264564 (E_RNA) where: Base-Base interactions energy: -160.739 where: short stacking energy: -101.026 Base-Backbone interact. energy: 0.639 local terms energy: -158.164096 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: 0.540 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: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -254.190626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.190626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.190626 (E_RNA) where: Base-Base interactions energy: -117.883 where: short stacking energy: -73.579 Base-Backbone interact. energy: -1.943 local terms energy: -134.364011 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: 2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1007.928332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.928332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.928332 (E_RNA) where: Base-Base interactions energy: -733.265 where: short stacking energy: -278.174 Base-Backbone interact. energy: -0.873 local terms energy: -273.790112 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -62.311 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -70.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -919.570179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.570179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.570179 (E_RNA) where: Base-Base interactions energy: -644.040 where: short stacking energy: -269.858 Base-Backbone interact. energy: 5.822 local terms energy: -281.352972 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -77.020 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: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -892.184229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.184229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.184229 (E_RNA) where: Base-Base interactions energy: -605.321 where: short stacking energy: -260.272 Base-Backbone interact. energy: 1.376 local terms energy: -288.238803 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -58.373 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -80.426 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: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -858.606798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.606798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.606798 (E_RNA) where: Base-Base interactions energy: -593.539 where: short stacking energy: -252.133 Base-Backbone interact. energy: -0.891 local terms energy: -264.176691 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -78.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -804.336551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.336551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.336551 (E_RNA) where: Base-Base interactions energy: -556.653 where: short stacking energy: -217.190 Base-Backbone interact. energy: -0.419 local terms energy: -247.264408 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -61.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -640.515599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.515599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.515599 (E_RNA) where: Base-Base interactions energy: -409.209 where: short stacking energy: -182.900 Base-Backbone interact. energy: 0.078 local terms energy: -231.384618 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -58.750 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -531.585796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.585796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.585796 (E_RNA) where: Base-Base interactions energy: -313.101 where: short stacking energy: -162.908 Base-Backbone interact. energy: -1.376 local terms energy: -217.108715 where: bonds (distance) C4'-P energy: -54.017 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -364.138551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.138551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.138551 (E_RNA) where: Base-Base interactions energy: -178.513 where: short stacking energy: -107.818 Base-Backbone interact. energy: -1.483 local terms energy: -184.142233 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -336.602120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.602120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.602120 (E_RNA) where: Base-Base interactions energy: -190.775 where: short stacking energy: -83.011 Base-Backbone interact. energy: 2.403 local terms energy: -148.229942 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -278.186584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.186584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.186584 (E_RNA) where: Base-Base interactions energy: -118.378 where: short stacking energy: -74.203 Base-Backbone interact. energy: -1.254 local terms energy: -158.554057 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: 5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -999.836399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.836399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.836399 (E_RNA) where: Base-Base interactions energy: -717.561 where: short stacking energy: -273.212 Base-Backbone interact. energy: -1.270 local terms energy: -281.004600 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -72.734 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: 39 Temperature: 0.950000 Total energy: -915.664544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.664544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.664544 (E_RNA) where: Base-Base interactions energy: -629.064 where: short stacking energy: -265.724 Base-Backbone interact. energy: 0.287 local terms energy: -286.887184 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -58.215 flat angles C4'-P-C4' energy: -59.377 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -72.251 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: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -885.305151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.305151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.305151 (E_RNA) where: Base-Base interactions energy: -622.853 where: short stacking energy: -273.869 Base-Backbone interact. energy: -0.289 local terms energy: -262.163082 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -72.800 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: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -846.944632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.944632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.944632 (E_RNA) where: Base-Base interactions energy: -579.679 where: short stacking energy: -234.569 Base-Backbone interact. energy: -1.063 local terms energy: -266.202779 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -73.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -802.524264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.524264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.524264 (E_RNA) where: Base-Base interactions energy: -545.947 where: short stacking energy: -237.554 Base-Backbone interact. energy: 0.293 local terms energy: -256.869825 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -69.248 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: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -664.857014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.857014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.857014 (E_RNA) where: Base-Base interactions energy: -426.563 where: short stacking energy: -196.631 Base-Backbone interact. energy: -0.785 local terms energy: -237.508894 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -57.974 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -53.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -559.987368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.987368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.987368 (E_RNA) where: Base-Base interactions energy: -345.954 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.487 local terms energy: -213.546198 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -31.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -344.728684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.728684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.728684 (E_RNA) where: Base-Base interactions energy: -137.978 where: short stacking energy: -94.787 Base-Backbone interact. energy: -0.675 local terms energy: -206.075973 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -62.830 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -279.287405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.287405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.287405 (E_RNA) where: Base-Base interactions energy: -137.563 where: short stacking energy: -79.558 Base-Backbone interact. energy: -0.221 local terms energy: -141.503015 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: 11.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -267.943813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.943813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.943813 (E_RNA) where: Base-Base interactions energy: -92.679 where: short stacking energy: -87.116 Base-Backbone interact. energy: -1.554 local terms energy: -173.711502 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -12.947 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: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1005.391474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.391474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.391474 (E_RNA) where: Base-Base interactions energy: -723.868 where: short stacking energy: -270.578 Base-Backbone interact. energy: 0.680 local terms energy: -282.203389 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -78.550 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: 40 Temperature: 0.950000 Total energy: -897.602127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.602127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.602127 (E_RNA) where: Base-Base interactions energy: -628.356 where: short stacking energy: -266.847 Base-Backbone interact. energy: -0.279 local terms energy: -268.967972 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -71.750 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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -868.730467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.730467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.730467 (E_RNA) where: Base-Base interactions energy: -594.965 where: short stacking energy: -256.713 Base-Backbone interact. energy: 0.433 local terms energy: -274.198548 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -76.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -826.316821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.316821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.316821 (E_RNA) where: Base-Base interactions energy: -547.442 where: short stacking energy: -246.190 Base-Backbone interact. energy: -0.964 local terms energy: -277.910006 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -62.476 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -65.907 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: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -780.663043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.663043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.663043 (E_RNA) where: Base-Base interactions energy: -550.789 where: short stacking energy: -224.486 Base-Backbone interact. energy: -1.042 local terms energy: -228.831605 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -54.535 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: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -616.905666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.905666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.905666 (E_RNA) where: Base-Base interactions energy: -379.776 where: short stacking energy: -186.141 Base-Backbone interact. energy: -1.363 local terms energy: -235.767139 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -48.714 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: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -601.980716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.980716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.980716 (E_RNA) where: Base-Base interactions energy: -398.745 where: short stacking energy: -183.109 Base-Backbone interact. energy: -1.466 local terms energy: -201.770474 where: bonds (distance) C4'-P energy: -60.282 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -348.902621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.902621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.902621 (E_RNA) where: Base-Base interactions energy: -158.817 where: short stacking energy: -96.416 Base-Backbone interact. energy: -0.616 local terms energy: -189.469134 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -276.246163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.246163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.246163 (E_RNA) where: Base-Base interactions energy: -124.073 where: short stacking energy: -102.855 Base-Backbone interact. energy: 1.357 local terms energy: -153.530335 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -243.993105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.993105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.993105 (E_RNA) where: Base-Base interactions energy: -70.663 where: short stacking energy: -70.663 Base-Backbone interact. energy: -1.846 local terms energy: -171.484076 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: 0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1001.966175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.966175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.966175 (E_RNA) where: Base-Base interactions energy: -706.815 where: short stacking energy: -275.809 Base-Backbone interact. energy: 0.648 local terms energy: -295.799729 where: bonds (distance) C4'-P energy: -63.255 bonds (distance) P-C4' energy: -60.232 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -74.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -941.072735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.072735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.072735 (E_RNA) where: Base-Base interactions energy: -630.473 where: short stacking energy: -260.659 Base-Backbone interact. energy: -0.371 local terms energy: -310.228239 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -62.968 flat angles C4'-P-C4' energy: -66.873 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -82.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -895.123577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.123577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.123577 (E_RNA) where: Base-Base interactions energy: -602.028 where: short stacking energy: -254.117 Base-Backbone interact. energy: -0.280 local terms energy: -292.815282 where: bonds (distance) C4'-P energy: -57.135 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -63.763 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -81.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -825.969399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.969399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.969399 (E_RNA) where: Base-Base interactions energy: -549.765 where: short stacking energy: -236.607 Base-Backbone interact. energy: -1.627 local terms energy: -274.577620 where: bonds (distance) C4'-P energy: -58.603 bonds (distance) P-C4' energy: -60.894 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -63.600 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: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -798.474661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.474661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.474661 (E_RNA) where: Base-Base interactions energy: -540.608 where: short stacking energy: -225.907 Base-Backbone interact. energy: -0.422 local terms energy: -257.444515 where: bonds (distance) C4'-P energy: -60.273 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -47.039 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -679.075747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.075747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.075747 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -200.780 Base-Backbone interact. energy: 1.226 local terms energy: -243.563591 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -49.898 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -654.042186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.042186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.042186 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -188.515 Base-Backbone interact. energy: -1.147 local terms energy: -226.772167 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -373.759348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.759348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.759348 (E_RNA) where: Base-Base interactions energy: -197.893 where: short stacking energy: -108.822 Base-Backbone interact. energy: -2.238 local terms energy: -173.627868 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -7.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -265.660437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.660437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.660437 (E_RNA) where: Base-Base interactions energy: -99.931 where: short stacking energy: -91.345 Base-Backbone interact. energy: 0.358 local terms energy: -166.087983 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -29.138 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: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -235.092806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.092806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.092806 (E_RNA) where: Base-Base interactions energy: -98.832 where: short stacking energy: -78.409 Base-Backbone interact. energy: 0.258 local terms energy: -136.518569 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: 2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -993.570881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.570881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.570881 (E_RNA) where: Base-Base interactions energy: -716.005 where: short stacking energy: -272.642 Base-Backbone interact. energy: -0.611 local terms energy: -276.955137 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -60.304 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -69.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -916.392775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.392775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.392775 (E_RNA) where: Base-Base interactions energy: -617.790 where: short stacking energy: -270.972 Base-Backbone interact. energy: -1.243 local terms energy: -297.360527 where: bonds (distance) C4'-P energy: -63.276 bonds (distance) P-C4' energy: -60.719 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -80.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -917.224498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.224498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.224498 (E_RNA) where: Base-Base interactions energy: -625.634 where: short stacking energy: -262.071 Base-Backbone interact. energy: -0.568 local terms energy: -291.022623 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -83.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -857.399809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.399809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.399809 (E_RNA) where: Base-Base interactions energy: -581.431 where: short stacking energy: -256.206 Base-Backbone interact. energy: -1.502 local terms energy: -274.466570 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -75.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -785.117448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.117448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.117448 (E_RNA) where: Base-Base interactions energy: -524.954 where: short stacking energy: -231.088 Base-Backbone interact. energy: 0.958 local terms energy: -261.121432 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -63.237 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: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -672.466815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.466815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.466815 (E_RNA) where: Base-Base interactions energy: -439.668 where: short stacking energy: -197.208 Base-Backbone interact. energy: -1.180 local terms energy: -231.619163 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -57.145 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -60.490 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -648.698046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.698046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.698046 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -187.070 Base-Backbone interact. energy: -0.476 local terms energy: -219.908128 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -378.112879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.112879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.112879 (E_RNA) where: Base-Base interactions energy: -203.436 where: short stacking energy: -106.552 Base-Backbone interact. energy: -0.046 local terms energy: -174.630388 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -261.987317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.987317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.987317 (E_RNA) where: Base-Base interactions energy: -92.892 where: short stacking energy: -84.226 Base-Backbone interact. energy: 1.311 local terms energy: -170.407153 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -22.194 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: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -242.822357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.822357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.822357 (E_RNA) where: Base-Base interactions energy: -71.123 where: short stacking energy: -65.444 Base-Backbone interact. energy: -1.645 local terms energy: -170.054129 where: bonds (distance) C4'-P energy: -61.647 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -994.495555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.495555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.495555 (E_RNA) where: Base-Base interactions energy: -698.800 where: short stacking energy: -272.023 Base-Backbone interact. energy: -1.105 local terms energy: -294.591336 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -61.704 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -74.310 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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -921.014709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.014709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.014709 (E_RNA) where: Base-Base interactions energy: -629.882 where: short stacking energy: -282.848 Base-Backbone interact. energy: 0.715 local terms energy: -291.847584 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -77.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -930.297762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.297762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.297762 (E_RNA) where: Base-Base interactions energy: -649.143 where: short stacking energy: -272.224 Base-Backbone interact. energy: -0.694 local terms energy: -280.460743 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -55.476 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -73.886 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: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -851.637404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.637404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.637404 (E_RNA) where: Base-Base interactions energy: -584.448 where: short stacking energy: -260.765 Base-Backbone interact. energy: 0.339 local terms energy: -267.527832 where: bonds (distance) C4'-P energy: -59.462 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -70.860 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: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -795.049440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.049440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.049440 (E_RNA) where: Base-Base interactions energy: -542.639 where: short stacking energy: -206.902 Base-Backbone interact. energy: -2.177 local terms energy: -250.233481 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -53.527 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: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -701.462440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.462440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.462440 (E_RNA) where: Base-Base interactions energy: -456.780 where: short stacking energy: -207.187 Base-Backbone interact. energy: 0.552 local terms energy: -245.234452 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -60.257 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: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -638.285818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.285818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.285818 (E_RNA) where: Base-Base interactions energy: -402.699 where: short stacking energy: -178.963 Base-Backbone interact. energy: -1.435 local terms energy: -234.151410 where: bonds (distance) C4'-P energy: -54.659 bonds (distance) P-C4' energy: -61.262 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -34.572 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -416.332667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.332667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.332667 (E_RNA) where: Base-Base interactions energy: -233.194 where: short stacking energy: -123.390 Base-Backbone interact. energy: -0.260 local terms energy: -182.878194 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -279.001929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.001929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.001929 (E_RNA) where: Base-Base interactions energy: -111.071 where: short stacking energy: -97.624 Base-Backbone interact. energy: 2.132 local terms energy: -170.063044 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -4.179 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: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -245.315913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.315913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.315913 (E_RNA) where: Base-Base interactions energy: -132.229 where: short stacking energy: -80.385 Base-Backbone interact. energy: -0.665 local terms energy: -112.422246 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: 15.535 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: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -990.543912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.543912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.543912 (E_RNA) where: Base-Base interactions energy: -711.367 where: short stacking energy: -275.589 Base-Backbone interact. energy: -0.713 local terms energy: -278.464147 where: bonds (distance) C4'-P energy: -56.927 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -72.409 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -921.192703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.192703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.192703 (E_RNA) where: Base-Base interactions energy: -648.138 where: short stacking energy: -260.994 Base-Backbone interact. energy: 0.612 local terms energy: -273.666861 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -64.253 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -79.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -917.403759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.403759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.403759 (E_RNA) where: Base-Base interactions energy: -632.498 where: short stacking energy: -266.108 Base-Backbone interact. energy: -0.459 local terms energy: -284.447188 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -72.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -844.821016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.821016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.821016 (E_RNA) where: Base-Base interactions energy: -581.380 where: short stacking energy: -251.065 Base-Backbone interact. energy: -0.324 local terms energy: -263.117552 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -68.042 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -831.026828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.026828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.026828 (E_RNA) where: Base-Base interactions energy: -592.111 where: short stacking energy: -239.952 Base-Backbone interact. energy: 3.922 local terms energy: -242.837601 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -62.001 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -66.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -671.031916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.031916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.031916 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -201.250 Base-Backbone interact. energy: -1.043 local terms energy: -232.405028 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -668.080942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.080942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.080942 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -206.850 Base-Backbone interact. energy: 0.348 local terms energy: -250.247309 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -39.969 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: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -498.678650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.678650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.678650 (E_RNA) where: Base-Base interactions energy: -300.107 where: short stacking energy: -149.905 Base-Backbone interact. energy: -0.839 local terms energy: -197.733075 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -296.711465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.711465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.711465 (E_RNA) where: Base-Base interactions energy: -131.232 where: short stacking energy: -68.616 Base-Backbone interact. energy: -2.065 local terms energy: -163.413858 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: 9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -248.713220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.713220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.713220 (E_RNA) where: Base-Base interactions energy: -103.834 where: short stacking energy: -80.654 Base-Backbone interact. energy: 0.941 local terms energy: -145.820828 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: 6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -989.867905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.867905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.867905 (E_RNA) where: Base-Base interactions energy: -695.907 where: short stacking energy: -272.181 Base-Backbone interact. energy: -0.562 local terms energy: -293.398315 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -61.690 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -78.948 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: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -923.349352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.349352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.349352 (E_RNA) where: Base-Base interactions energy: -635.202 where: short stacking energy: -276.713 Base-Backbone interact. energy: -1.186 local terms energy: -286.960912 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -66.153 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -83.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -890.431075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.431075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.431075 (E_RNA) where: Base-Base interactions energy: -611.684 where: short stacking energy: -239.903 Base-Backbone interact. energy: -0.542 local terms energy: -278.204450 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -68.478 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -65.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -867.718510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.718510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.718510 (E_RNA) where: Base-Base interactions energy: -595.594 where: short stacking energy: -250.795 Base-Backbone interact. energy: -1.917 local terms energy: -270.207726 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -60.826 flat angles P-C4'-P energy: -44.737 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -786.301831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.301831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.301831 (E_RNA) where: Base-Base interactions energy: -542.642 where: short stacking energy: -230.686 Base-Backbone interact. energy: -0.923 local terms energy: -242.736294 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -54.799 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: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -704.292169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.292169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.292169 (E_RNA) where: Base-Base interactions energy: -474.917 where: short stacking energy: -196.796 Base-Backbone interact. energy: -2.567 local terms energy: -226.808920 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -661.312051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.312051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.312051 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -193.326 Base-Backbone interact. energy: -1.392 local terms energy: -240.210462 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -47.777 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: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -518.473204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.473204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.473204 (E_RNA) where: Base-Base interactions energy: -321.915 where: short stacking energy: -163.475 Base-Backbone interact. energy: -1.105 local terms energy: -195.452913 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -315.416715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.416715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.416715 (E_RNA) where: Base-Base interactions energy: -166.413 where: short stacking energy: -98.515 Base-Backbone interact. energy: 0.222 local terms energy: -149.225296 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -249.043081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.043081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.043081 (E_RNA) where: Base-Base interactions energy: -84.006 where: short stacking energy: -69.111 Base-Backbone interact. energy: -2.704 local terms energy: -162.332391 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: 7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1002.885173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.885173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.885173 (E_RNA) where: Base-Base interactions energy: -711.471 where: short stacking energy: -278.124 Base-Backbone interact. energy: -0.975 local terms energy: -290.439131 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -50.108 tors. eta vs tors. theta energy: -76.527 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -906.598164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.598164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.598164 (E_RNA) where: Base-Base interactions energy: -615.637 where: short stacking energy: -270.451 Base-Backbone interact. energy: -1.916 local terms energy: -289.044325 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -83.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -858.018560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.018560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.018560 (E_RNA) where: Base-Base interactions energy: -578.121 where: short stacking energy: -247.324 Base-Backbone interact. energy: 0.806 local terms energy: -280.703651 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -72.328 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: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -891.865003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.865003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.865003 (E_RNA) where: Base-Base interactions energy: -623.741 where: short stacking energy: -248.140 Base-Backbone interact. energy: -0.034 local terms energy: -268.090384 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -57.703 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -73.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -748.805951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.805951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.805951 (E_RNA) where: Base-Base interactions energy: -496.467 where: short stacking energy: -215.858 Base-Backbone interact. energy: -0.314 local terms energy: -252.024964 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -704.759910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.759910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.759910 (E_RNA) where: Base-Base interactions energy: -485.879 where: short stacking energy: -222.386 Base-Backbone interact. energy: 0.486 local terms energy: -219.367813 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -44.902 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: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -666.976072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.976072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.976072 (E_RNA) where: Base-Base interactions energy: -429.146 where: short stacking energy: -180.283 Base-Backbone interact. energy: -0.683 local terms energy: -237.147362 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -59.835 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -47.306 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: 46 Temperature: 1.250000 Total energy: -455.587730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.587730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.587730 (E_RNA) where: Base-Base interactions energy: -264.696 where: short stacking energy: -143.380 Base-Backbone interact. energy: -1.530 local terms energy: -189.361453 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -20.155 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: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -298.564280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.564280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.564280 (E_RNA) where: Base-Base interactions energy: -125.545 where: short stacking energy: -77.943 Base-Backbone interact. energy: -0.433 local terms energy: -172.585382 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -247.866172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.866172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.866172 (E_RNA) where: Base-Base interactions energy: -81.108 where: short stacking energy: -69.922 Base-Backbone interact. energy: -1.113 local terms energy: -165.645258 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: 5.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1002.859304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.859304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.859304 (E_RNA) where: Base-Base interactions energy: -711.099 where: short stacking energy: -275.389 Base-Backbone interact. energy: -0.476 local terms energy: -291.284158 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -63.854 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -71.163 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -909.365136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.365136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.365136 (E_RNA) where: Base-Base interactions energy: -614.987 where: short stacking energy: -275.760 Base-Backbone interact. energy: -0.735 local terms energy: -293.642618 where: bonds (distance) C4'-P energy: -65.129 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -66.414 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -71.033 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -899.959268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.959268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.959268 (E_RNA) where: Base-Base interactions energy: -606.488 where: short stacking energy: -271.575 Base-Backbone interact. energy: -2.033 local terms energy: -291.438659 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -63.479 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -74.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -883.802128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.802128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.802128 (E_RNA) where: Base-Base interactions energy: -630.014 where: short stacking energy: -266.470 Base-Backbone interact. energy: -1.346 local terms energy: -252.442101 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -75.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -729.434284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.434284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.434284 (E_RNA) where: Base-Base interactions energy: -482.353 where: short stacking energy: -215.308 Base-Backbone interact. energy: -0.309 local terms energy: -246.772077 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -55.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -716.054104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.054104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.054104 (E_RNA) where: Base-Base interactions energy: -481.706 where: short stacking energy: -209.668 Base-Backbone interact. energy: -0.471 local terms energy: -233.877499 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -666.519135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.519135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.519135 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -198.110 Base-Backbone interact. energy: -0.948 local terms energy: -230.231454 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -63.195 flat angles P-C4'-P energy: -36.926 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -461.681408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.681408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.681408 (E_RNA) where: Base-Base interactions energy: -265.103 where: short stacking energy: -146.167 Base-Backbone interact. energy: 1.050 local terms energy: -197.628642 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -285.591298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.591298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.591298 (E_RNA) where: Base-Base interactions energy: -117.723 where: short stacking energy: -70.880 Base-Backbone interact. energy: 2.692 local terms energy: -170.559692 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: 8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -305.905471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.905471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.905471 (E_RNA) where: Base-Base interactions energy: -159.825 where: short stacking energy: -79.170 Base-Backbone interact. energy: 2.784 local terms energy: -148.863991 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: 13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -994.075060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.075060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.075060 (E_RNA) where: Base-Base interactions energy: -700.711 where: short stacking energy: -274.917 Base-Backbone interact. energy: -0.807 local terms energy: -292.557112 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -61.587 flat angles C4'-P-C4' energy: -59.908 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -73.914 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: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -902.656997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.656997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.656997 (E_RNA) where: Base-Base interactions energy: -606.113 where: short stacking energy: -251.430 Base-Backbone interact. energy: 1.051 local terms energy: -297.594836 where: bonds (distance) C4'-P energy: -58.707 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -76.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -891.367439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.367439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.367439 (E_RNA) where: Base-Base interactions energy: -604.594 where: short stacking energy: -266.878 Base-Backbone interact. energy: -0.742 local terms energy: -286.031673 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -67.724 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -82.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -892.396875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.396875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.396875 (E_RNA) where: Base-Base interactions energy: -612.890 where: short stacking energy: -252.693 Base-Backbone interact. energy: -1.794 local terms energy: -277.713539 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -73.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -746.109968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.109968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.109968 (E_RNA) where: Base-Base interactions energy: -491.017 where: short stacking energy: -226.009 Base-Backbone interact. energy: -1.394 local terms energy: -253.698083 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -60.338 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -62.201 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: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -698.912396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.912396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.912396 (E_RNA) where: Base-Base interactions energy: -472.048 where: short stacking energy: -219.725 Base-Backbone interact. energy: -0.839 local terms energy: -226.025144 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -655.395684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.395684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.395684 (E_RNA) where: Base-Base interactions energy: -412.550 where: short stacking energy: -213.302 Base-Backbone interact. energy: 0.314 local terms energy: -243.158959 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -429.101265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.101265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.101265 (E_RNA) where: Base-Base interactions energy: -248.894 where: short stacking energy: -129.803 Base-Backbone interact. energy: 0.949 local terms energy: -181.156623 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -9.412 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: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -335.483881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.483881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.483881 (E_RNA) where: Base-Base interactions energy: -154.965 where: short stacking energy: -85.641 Base-Backbone interact. energy: 1.963 local terms energy: -182.481504 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -289.624222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.624222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.624222 (E_RNA) where: Base-Base interactions energy: -131.521 where: short stacking energy: -82.434 Base-Backbone interact. energy: -0.827 local terms energy: -157.276340 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: 0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1004.019618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.019618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.019618 (E_RNA) where: Base-Base interactions energy: -720.662 where: short stacking energy: -288.318 Base-Backbone interact. energy: 2.344 local terms energy: -285.701244 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -80.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -920.934270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.934270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.934270 (E_RNA) where: Base-Base interactions energy: -638.716 where: short stacking energy: -271.709 Base-Backbone interact. energy: 0.113 local terms energy: -282.331114 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -44.755 tors. eta vs tors. theta energy: -80.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -868.076027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.076027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.076027 (E_RNA) where: Base-Base interactions energy: -580.992 where: short stacking energy: -249.802 Base-Backbone interact. energy: 0.622 local terms energy: -287.706154 where: bonds (distance) C4'-P energy: -57.792 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -64.097 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -73.384 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: 49 Temperature: 1.050000 Total energy: -880.390828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.390828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.390828 (E_RNA) where: Base-Base interactions energy: -603.757 where: short stacking energy: -252.576 Base-Backbone interact. energy: -2.963 local terms energy: -273.671392 where: bonds (distance) C4'-P energy: -56.612 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -71.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -725.931222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.931222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.931222 (E_RNA) where: Base-Base interactions energy: -473.942 where: short stacking energy: -228.299 Base-Backbone interact. energy: -1.160 local terms energy: -250.829551 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -53.896 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: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -659.378451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.378451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.378451 (E_RNA) where: Base-Base interactions energy: -427.906 where: short stacking energy: -184.145 Base-Backbone interact. energy: -0.114 local terms energy: -231.358953 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -690.308533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.308533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.308533 (E_RNA) where: Base-Base interactions energy: -443.821 where: short stacking energy: -187.764 Base-Backbone interact. energy: -0.607 local terms energy: -245.880414 where: bonds (distance) C4'-P energy: -57.417 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -451.893011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.893011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.893011 (E_RNA) where: Base-Base interactions energy: -259.060 where: short stacking energy: -112.279 Base-Backbone interact. energy: 1.250 local terms energy: -194.082514 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -347.311911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.311911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.311911 (E_RNA) where: Base-Base interactions energy: -175.725 where: short stacking energy: -88.488 Base-Backbone interact. energy: 0.732 local terms energy: -172.318394 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: 4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -239.951660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.951660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.951660 (E_RNA) where: Base-Base interactions energy: -83.884 where: short stacking energy: -72.236 Base-Backbone interact. energy: 0.471 local terms energy: -156.539525 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: 8.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1004.102097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.102097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.102097 (E_RNA) where: Base-Base interactions energy: -705.759 where: short stacking energy: -282.411 Base-Backbone interact. energy: 0.098 local terms energy: -298.441414 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -62.784 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -81.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -903.883304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.883304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.883304 (E_RNA) where: Base-Base interactions energy: -628.400 where: short stacking energy: -251.581 Base-Backbone interact. energy: -0.852 local terms energy: -274.631370 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -76.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -892.570915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.570915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.570915 (E_RNA) where: Base-Base interactions energy: -609.772 where: short stacking energy: -252.548 Base-Backbone interact. energy: -2.456 local terms energy: -280.343064 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -61.175 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -66.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -864.807695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.807695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.807695 (E_RNA) where: Base-Base interactions energy: -589.073 where: short stacking energy: -246.823 Base-Backbone interact. energy: -1.478 local terms energy: -274.256802 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -64.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -733.462866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.462866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.462866 (E_RNA) where: Base-Base interactions energy: -491.693 where: short stacking energy: -222.549 Base-Backbone interact. energy: -0.673 local terms energy: -241.096550 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -669.515535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.515535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.515535 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -214.495 Base-Backbone interact. energy: 4.613 local terms energy: -240.432422 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -709.701556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.701556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.701556 (E_RNA) where: Base-Base interactions energy: -498.601 where: short stacking energy: -221.365 Base-Backbone interact. energy: -1.437 local terms energy: -209.663417 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -506.121230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.121230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.121230 (E_RNA) where: Base-Base interactions energy: -295.001 where: short stacking energy: -148.614 Base-Backbone interact. energy: -0.627 local terms energy: -210.493416 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -424.687329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.687329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.687329 (E_RNA) where: Base-Base interactions energy: -233.035 where: short stacking energy: -114.315 Base-Backbone interact. energy: -1.265 local terms energy: -190.386832 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -21.292 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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -238.427820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.427820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.427820 (E_RNA) where: Base-Base interactions energy: -95.780 where: short stacking energy: -47.109 Base-Backbone interact. energy: 0.747 local terms energy: -143.395077 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: 10.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1007.816120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.816120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.816120 (E_RNA) where: Base-Base interactions energy: -713.534 where: short stacking energy: -282.346 Base-Backbone interact. energy: -1.453 local terms energy: -292.829019 where: bonds (distance) C4'-P energy: -54.498 bonds (distance) P-C4' energy: -62.872 flat angles C4'-P-C4' energy: -61.494 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -81.420 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -904.043493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.043493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.043493 (E_RNA) where: Base-Base interactions energy: -614.337 where: short stacking energy: -254.296 Base-Backbone interact. energy: -0.887 local terms energy: -288.819100 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -75.664 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: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -903.030923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.030923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.030923 (E_RNA) where: Base-Base interactions energy: -620.916 where: short stacking energy: -259.332 Base-Backbone interact. energy: -0.656 local terms energy: -281.459051 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -42.871 tors. eta vs tors. theta energy: -74.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -838.936585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.936585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.936585 (E_RNA) where: Base-Base interactions energy: -583.143 where: short stacking energy: -244.235 Base-Backbone interact. energy: -1.095 local terms energy: -254.698672 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -33.794 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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -716.234301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.234301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.234301 (E_RNA) where: Base-Base interactions energy: -473.409 where: short stacking energy: -200.193 Base-Backbone interact. energy: -1.540 local terms energy: -241.285008 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -58.758 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -681.874201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.874201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.874201 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -181.397 Base-Backbone interact. energy: -0.699 local terms energy: -247.889060 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -661.663333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.663333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.663333 (E_RNA) where: Base-Base interactions energy: -426.434 where: short stacking energy: -189.096 Base-Backbone interact. energy: -0.453 local terms energy: -234.776651 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -520.991590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.991590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.991590 (E_RNA) where: Base-Base interactions energy: -323.525 where: short stacking energy: -139.436 Base-Backbone interact. energy: 1.011 local terms energy: -198.478094 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -458.558023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.558023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.558023 (E_RNA) where: Base-Base interactions energy: -279.671 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.028 local terms energy: -178.858862 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -24.183 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: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -249.328846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.328846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.328846 (E_RNA) where: Base-Base interactions energy: -109.962 where: short stacking energy: -69.289 Base-Backbone interact. energy: -0.765 local terms energy: -138.602227 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: 13.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1006.265414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.265414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.265414 (E_RNA) where: Base-Base interactions energy: -716.001 where: short stacking energy: -293.462 Base-Backbone interact. energy: -0.672 local terms energy: -289.592371 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -63.690 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -84.163 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -912.651358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.651358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.651358 (E_RNA) where: Base-Base interactions energy: -630.995 where: short stacking energy: -264.369 Base-Backbone interact. energy: -0.658 local terms energy: -280.998082 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -79.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -904.385275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.385275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.385275 (E_RNA) where: Base-Base interactions energy: -625.792 where: short stacking energy: -256.935 Base-Backbone interact. energy: -0.282 local terms energy: -278.310995 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -78.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -857.822020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.822020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.822020 (E_RNA) where: Base-Base interactions energy: -600.597 where: short stacking energy: -264.247 Base-Backbone interact. energy: -1.793 local terms energy: -255.432130 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -73.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -698.945647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.945647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.945647 (E_RNA) where: Base-Base interactions energy: -462.050 where: short stacking energy: -191.072 Base-Backbone interact. energy: -2.597 local terms energy: -234.298620 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -56.367 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -719.979209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.979209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.979209 (E_RNA) where: Base-Base interactions energy: -499.340 where: short stacking energy: -213.267 Base-Backbone interact. energy: -2.213 local terms energy: -218.426290 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -35.767 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: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -637.926422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.926422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.926422 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -182.921 Base-Backbone interact. energy: -1.822 local terms energy: -230.208424 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -507.400385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.400385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.400385 (E_RNA) where: Base-Base interactions energy: -319.997 where: short stacking energy: -139.460 Base-Backbone interact. energy: 0.484 local terms energy: -187.887555 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -476.315958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.315958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.315958 (E_RNA) where: Base-Base interactions energy: -300.529 where: short stacking energy: -136.225 Base-Backbone interact. energy: 0.082 local terms energy: -175.869036 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -317.809180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.809180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.809180 (E_RNA) where: Base-Base interactions energy: -150.847 where: short stacking energy: -92.209 Base-Backbone interact. energy: -0.626 local terms energy: -166.335903 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1011.917312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.917312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.917312 (E_RNA) where: Base-Base interactions energy: -709.572 where: short stacking energy: -278.687 Base-Backbone interact. energy: 2.495 local terms energy: -304.841202 where: bonds (distance) C4'-P energy: -62.835 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -83.909 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -908.212549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.212549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.212549 (E_RNA) where: Base-Base interactions energy: -625.709 where: short stacking energy: -265.913 Base-Backbone interact. energy: -0.761 local terms energy: -281.742354 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -59.216 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -78.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -921.699770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.699770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.699770 (E_RNA) where: Base-Base interactions energy: -634.029 where: short stacking energy: -265.540 Base-Backbone interact. energy: 2.585 local terms energy: -290.255937 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -78.931 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: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -879.908040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.908040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.908040 (E_RNA) where: Base-Base interactions energy: -616.369 where: short stacking energy: -247.358 Base-Backbone interact. energy: -1.138 local terms energy: -262.401030 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -67.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -718.679028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.679028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.679028 (E_RNA) where: Base-Base interactions energy: -482.792 where: short stacking energy: -228.950 Base-Backbone interact. energy: 1.504 local terms energy: -237.390618 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -49.183 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: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -732.504674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.504674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.504674 (E_RNA) where: Base-Base interactions energy: -484.628 where: short stacking energy: -197.987 Base-Backbone interact. energy: -0.483 local terms energy: -247.393655 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -56.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -646.731347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.731347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.731347 (E_RNA) where: Base-Base interactions energy: -418.797 where: short stacking energy: -207.957 Base-Backbone interact. energy: -1.589 local terms energy: -226.345173 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -489.307959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.307959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.307959 (E_RNA) where: Base-Base interactions energy: -289.036 where: short stacking energy: -143.721 Base-Backbone interact. energy: -0.364 local terms energy: -199.908395 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -27.318 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -460.706885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.706885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.706885 (E_RNA) where: Base-Base interactions energy: -279.352 where: short stacking energy: -132.974 Base-Backbone interact. energy: 1.162 local terms energy: -182.517277 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -319.593535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.593535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.593535 (E_RNA) where: Base-Base interactions energy: -172.971 where: short stacking energy: -90.445 Base-Backbone interact. energy: 0.124 local terms energy: -146.746777 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: 4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1006.957851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.957851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.957851 (E_RNA) where: Base-Base interactions energy: -713.691 where: short stacking energy: -277.655 Base-Backbone interact. energy: 0.346 local terms energy: -293.612612 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -66.883 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -72.337 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: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -904.480342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.480342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.480342 (E_RNA) where: Base-Base interactions energy: -620.720 where: short stacking energy: -268.157 Base-Backbone interact. energy: -0.098 local terms energy: -283.662448 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -82.091 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -919.352950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.352950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.352950 (E_RNA) where: Base-Base interactions energy: -633.008 where: short stacking energy: -264.562 Base-Backbone interact. energy: -0.221 local terms energy: -286.123112 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -76.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -885.562937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.562937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.562937 (E_RNA) where: Base-Base interactions energy: -621.511 where: short stacking energy: -266.910 Base-Backbone interact. energy: -1.712 local terms energy: -262.339748 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -72.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -758.956800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.956800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.956800 (E_RNA) where: Base-Base interactions energy: -508.178 where: short stacking energy: -223.051 Base-Backbone interact. energy: -2.094 local terms energy: -248.685252 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -56.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -699.058709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.058709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.058709 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -206.648 Base-Backbone interact. energy: -1.242 local terms energy: -254.341274 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -56.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -672.873785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.873785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.873785 (E_RNA) where: Base-Base interactions energy: -439.705 where: short stacking energy: -215.136 Base-Backbone interact. energy: 1.605 local terms energy: -234.773422 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -54.373 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -51.524 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: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -517.374202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.374202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.374202 (E_RNA) where: Base-Base interactions energy: -303.210 where: short stacking energy: -158.773 Base-Backbone interact. energy: 0.691 local terms energy: -214.855007 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -439.068911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.068911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.068911 (E_RNA) where: Base-Base interactions energy: -247.651 where: short stacking energy: -116.335 Base-Backbone interact. energy: -0.893 local terms energy: -190.524843 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -13.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -348.884443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.884443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.884443 (E_RNA) where: Base-Base interactions energy: -182.159 where: short stacking energy: -112.595 Base-Backbone interact. energy: -0.275 local terms energy: -166.450533 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -11.252 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: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1011.600764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.600764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.600764 (E_RNA) where: Base-Base interactions energy: -720.224 where: short stacking energy: -283.794 Base-Backbone interact. energy: -0.255 local terms energy: -291.121718 where: bonds (distance) C4'-P energy: -57.738 bonds (distance) P-C4' energy: -58.680 flat angles C4'-P-C4' energy: -64.134 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -76.455 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -909.612759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.612759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.612759 (E_RNA) where: Base-Base interactions energy: -606.008 where: short stacking energy: -259.739 Base-Backbone interact. energy: 1.046 local terms energy: -304.650628 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -59.228 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -47.974 tors. eta vs tors. theta energy: -77.642 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: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -912.607790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.607790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.607790 (E_RNA) where: Base-Base interactions energy: -635.857 where: short stacking energy: -243.393 Base-Backbone interact. energy: -0.834 local terms energy: -275.916480 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -71.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -869.614294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.614294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.614294 (E_RNA) where: Base-Base interactions energy: -584.734 where: short stacking energy: -245.749 Base-Backbone interact. energy: -2.547 local terms energy: -282.332950 where: bonds (distance) C4'-P energy: -57.289 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -60.930 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -73.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -723.698361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.698361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.698361 (E_RNA) where: Base-Base interactions energy: -493.129 where: short stacking energy: -207.126 Base-Backbone interact. energy: 0.359 local terms energy: -230.927996 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -661.433323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.433323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.433323 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -204.298 Base-Backbone interact. energy: 1.083 local terms energy: -219.993857 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -37.707 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -728.668784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.668784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.668784 (E_RNA) where: Base-Base interactions energy: -484.057 where: short stacking energy: -223.538 Base-Backbone interact. energy: -2.126 local terms energy: -242.485924 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -509.185742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.185742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.185742 (E_RNA) where: Base-Base interactions energy: -311.514 where: short stacking energy: -152.497 Base-Backbone interact. energy: -1.567 local terms energy: -196.104702 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -473.404833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.404833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.404833 (E_RNA) where: Base-Base interactions energy: -290.837 where: short stacking energy: -135.052 Base-Backbone interact. energy: -2.270 local terms energy: -180.297010 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -9.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -358.655545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.655545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.655545 (E_RNA) where: Base-Base interactions energy: -174.667 where: short stacking energy: -96.551 Base-Backbone interact. energy: -0.979 local terms energy: -183.009447 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1009.872095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.872095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.872095 (E_RNA) where: Base-Base interactions energy: -710.816 where: short stacking energy: -284.235 Base-Backbone interact. energy: 0.599 local terms energy: -299.654272 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -58.034 flat angles C4'-P-C4' energy: -63.222 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -76.287 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: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -914.113886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.113886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.113886 (E_RNA) where: Base-Base interactions energy: -620.745 where: short stacking energy: -266.605 Base-Backbone interact. energy: -0.901 local terms energy: -292.467457 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -60.526 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -80.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -924.312245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.312245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.312245 (E_RNA) where: Base-Base interactions energy: -641.504 where: short stacking energy: -250.868 Base-Backbone interact. energy: -1.059 local terms energy: -281.749552 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -45.793 tors. eta vs tors. theta energy: -72.876 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -889.658009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.658009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.658009 (E_RNA) where: Base-Base interactions energy: -616.826 where: short stacking energy: -263.434 Base-Backbone interact. energy: 0.978 local terms energy: -273.810024 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -60.380 flat angles P-C4'-P energy: -48.102 tors. eta vs tors. theta energy: -70.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -737.687157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.687157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.687157 (E_RNA) where: Base-Base interactions energy: -485.462 where: short stacking energy: -215.248 Base-Backbone interact. energy: -0.957 local terms energy: -251.268800 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -700.884221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.884221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.884221 (E_RNA) where: Base-Base interactions energy: -456.164 where: short stacking energy: -212.811 Base-Backbone interact. energy: 2.510 local terms energy: -247.229845 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -56.499 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -53.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -700.811488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.811488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.811488 (E_RNA) where: Base-Base interactions energy: -458.250 where: short stacking energy: -197.031 Base-Backbone interact. energy: -1.906 local terms energy: -240.655464 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -566.383856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.383856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.383856 (E_RNA) where: Base-Base interactions energy: -353.523 where: short stacking energy: -160.154 Base-Backbone interact. energy: -1.037 local terms energy: -211.823667 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -482.546930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.546930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.546930 (E_RNA) where: Base-Base interactions energy: -296.511 where: short stacking energy: -156.520 Base-Backbone interact. energy: 1.023 local terms energy: -187.059547 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -344.004525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.004525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.004525 (E_RNA) where: Base-Base interactions energy: -168.214 where: short stacking energy: -98.767 Base-Backbone interact. energy: -1.205 local terms energy: -174.585517 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: 1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -996.094086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.094086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.094086 (E_RNA) where: Base-Base interactions energy: -699.058 where: short stacking energy: -273.455 Base-Backbone interact. energy: -3.217 local terms energy: -293.819794 where: bonds (distance) C4'-P energy: -55.699 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -67.429 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -76.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -961.763356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.763356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.763356 (E_RNA) where: Base-Base interactions energy: -675.290 where: short stacking energy: -266.236 Base-Backbone interact. energy: 0.137 local terms energy: -286.611155 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -81.691 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -885.222394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.222394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.222394 (E_RNA) where: Base-Base interactions energy: -600.888 where: short stacking energy: -260.106 Base-Backbone interact. energy: -0.586 local terms energy: -283.747755 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -76.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -874.942058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.942058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.942058 (E_RNA) where: Base-Base interactions energy: -602.563 where: short stacking energy: -257.707 Base-Backbone interact. energy: 2.952 local terms energy: -275.330667 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -73.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -729.813763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.813763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.813763 (E_RNA) where: Base-Base interactions energy: -486.140 where: short stacking energy: -209.286 Base-Backbone interact. energy: -0.905 local terms energy: -242.769135 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -60.123 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: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -721.408237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.408237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.408237 (E_RNA) where: Base-Base interactions energy: -486.355 where: short stacking energy: -205.117 Base-Backbone interact. energy: -0.581 local terms energy: -234.471892 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -44.514 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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -654.047685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.047685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.047685 (E_RNA) where: Base-Base interactions energy: -423.430 where: short stacking energy: -204.040 Base-Backbone interact. energy: -0.912 local terms energy: -229.705343 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -543.737294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.737294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737294 (E_RNA) where: Base-Base interactions energy: -345.149 where: short stacking energy: -158.785 Base-Backbone interact. energy: 1.123 local terms energy: -199.711431 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -439.375991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.375991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.375991 (E_RNA) where: Base-Base interactions energy: -254.506 where: short stacking energy: -141.287 Base-Backbone interact. energy: -0.999 local terms energy: -183.870771 where: bonds (distance) C4'-P energy: -57.206 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -332.864195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.864195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.864195 (E_RNA) where: Base-Base interactions energy: -161.342 where: short stacking energy: -108.131 Base-Backbone interact. energy: -1.420 local terms energy: -170.102131 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -16.082 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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1004.139952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.139952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.139952 (E_RNA) where: Base-Base interactions energy: -705.702 where: short stacking energy: -280.566 Base-Backbone interact. energy: -3.549 local terms energy: -294.888584 where: bonds (distance) C4'-P energy: -56.726 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -83.754 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: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -933.203189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.203189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.203189 (E_RNA) where: Base-Base interactions energy: -656.769 where: short stacking energy: -265.220 Base-Backbone interact. energy: -0.265 local terms energy: -276.169052 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -61.304 flat angles C4'-P-C4' energy: -58.298 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -77.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -890.371603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.371603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.371603 (E_RNA) where: Base-Base interactions energy: -605.029 where: short stacking energy: -252.234 Base-Backbone interact. energy: -0.395 local terms energy: -284.947517 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -63.793 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -80.608 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -843.058028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.058028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.058028 (E_RNA) where: Base-Base interactions energy: -574.640 where: short stacking energy: -242.501 Base-Backbone interact. energy: -1.083 local terms energy: -267.335102 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -63.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -783.093136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.093136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.093136 (E_RNA) where: Base-Base interactions energy: -521.397 where: short stacking energy: -255.858 Base-Backbone interact. energy: 1.449 local terms energy: -263.145044 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -68.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -748.421524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.421524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.421524 (E_RNA) where: Base-Base interactions energy: -495.345 where: short stacking energy: -232.352 Base-Backbone interact. energy: -1.258 local terms energy: -251.818666 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -65.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -650.662037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.662037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.662037 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -191.941 Base-Backbone interact. energy: -0.360 local terms energy: -222.069423 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -48.219 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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -557.941489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.941489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.941489 (E_RNA) where: Base-Base interactions energy: -356.703 where: short stacking energy: -172.306 Base-Backbone interact. energy: -1.007 local terms energy: -200.231636 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -27.153 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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -441.742969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.742969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.742969 (E_RNA) where: Base-Base interactions energy: -253.240 where: short stacking energy: -110.291 Base-Backbone interact. energy: -1.087 local terms energy: -187.416146 where: bonds (distance) C4'-P energy: -60.160 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -11.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -333.946988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.946988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.946988 (E_RNA) where: Base-Base interactions energy: -172.744 where: short stacking energy: -93.806 Base-Backbone interact. energy: 3.588 local terms energy: -164.790880 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -9.909 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: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1009.359084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.359084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.359084 (E_RNA) where: Base-Base interactions energy: -720.206 where: short stacking energy: -276.949 Base-Backbone interact. energy: 0.290 local terms energy: -289.443151 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -81.907 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -940.773192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.773192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.773192 (E_RNA) where: Base-Base interactions energy: -644.560 where: short stacking energy: -261.431 Base-Backbone interact. energy: -1.970 local terms energy: -294.243234 where: bonds (distance) C4'-P energy: -54.429 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -64.196 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -85.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -870.857223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.857223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.857223 (E_RNA) where: Base-Base interactions energy: -590.798 where: short stacking energy: -252.572 Base-Backbone interact. energy: -1.404 local terms energy: -278.655299 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -82.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -857.815001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.815001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.815001 (E_RNA) where: Base-Base interactions energy: -598.202 where: short stacking energy: -258.410 Base-Backbone interact. energy: 0.555 local terms energy: -260.167930 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -68.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -783.557407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.557407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.557407 (E_RNA) where: Base-Base interactions energy: -525.618 where: short stacking energy: -235.989 Base-Backbone interact. energy: -0.222 local terms energy: -257.716752 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -64.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -735.571295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.571295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.571295 (E_RNA) where: Base-Base interactions energy: -484.233 where: short stacking energy: -205.515 Base-Backbone interact. energy: -1.014 local terms energy: -250.323491 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -60.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -648.803642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.803642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.803642 (E_RNA) where: Base-Base interactions energy: -415.405 where: short stacking energy: -191.860 Base-Backbone interact. energy: -2.131 local terms energy: -231.267341 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -533.050903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.050903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.050903 (E_RNA) where: Base-Base interactions energy: -321.947 where: short stacking energy: -160.642 Base-Backbone interact. energy: 1.974 local terms energy: -213.077775 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -482.433501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.433501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.433501 (E_RNA) where: Base-Base interactions energy: -308.895 where: short stacking energy: -129.926 Base-Backbone interact. energy: -0.051 local terms energy: -173.487857 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -364.321234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.321234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.321234 (E_RNA) where: Base-Base interactions energy: -180.221 where: short stacking energy: -98.246 Base-Backbone interact. energy: -1.834 local terms energy: -182.266976 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1022.262078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.262078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.262078 (E_RNA) where: Base-Base interactions energy: -710.197 where: short stacking energy: -284.116 Base-Backbone interact. energy: -0.741 local terms energy: -311.324578 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -64.071 flat angles C4'-P-C4' energy: -67.928 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -82.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -944.278883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.278883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.278883 (E_RNA) where: Base-Base interactions energy: -666.766 where: short stacking energy: -270.738 Base-Backbone interact. energy: -1.268 local terms energy: -276.244745 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -85.075 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: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -882.434271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.434271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.434271 (E_RNA) where: Base-Base interactions energy: -603.324 where: short stacking energy: -261.715 Base-Backbone interact. energy: -2.093 local terms energy: -277.017493 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -64.545 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -67.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -871.256429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.256429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.256429 (E_RNA) where: Base-Base interactions energy: -593.679 where: short stacking energy: -249.970 Base-Backbone interact. energy: 0.522 local terms energy: -278.099515 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -84.564 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: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -747.023064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.023064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.023064 (E_RNA) where: Base-Base interactions energy: -487.091 where: short stacking energy: -227.579 Base-Backbone interact. energy: -0.172 local terms energy: -259.760046 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -39.967 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -687.791190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.791190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.791190 (E_RNA) where: Base-Base interactions energy: -438.618 where: short stacking energy: -188.660 Base-Backbone interact. energy: -1.468 local terms energy: -247.705152 where: bonds (distance) C4'-P energy: -57.246 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -637.393062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.393062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.393062 (E_RNA) where: Base-Base interactions energy: -394.695 where: short stacking energy: -185.997 Base-Backbone interact. energy: 1.823 local terms energy: -244.521282 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -57.651 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -587.711722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.711722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.711722 (E_RNA) where: Base-Base interactions energy: -367.630 where: short stacking energy: -172.038 Base-Backbone interact. energy: 0.986 local terms energy: -221.068559 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -61.149 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -31.776 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: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -369.994372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.994372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.994372 (E_RNA) where: Base-Base interactions energy: -201.536 where: short stacking energy: -114.013 Base-Backbone interact. energy: 0.220 local terms energy: -168.678465 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -13.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -429.626465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.626465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.626465 (E_RNA) where: Base-Base interactions energy: -244.890 where: short stacking energy: -111.608 Base-Backbone interact. energy: 1.724 local terms energy: -186.460346 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1022.196388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.196388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.196388 (E_RNA) where: Base-Base interactions energy: -716.093 where: short stacking energy: -272.205 Base-Backbone interact. energy: -0.365 local terms energy: -305.738094 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -57.369 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -80.352 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: 61 Temperature: 0.950000 Total energy: -943.446051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.446051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.446051 (E_RNA) where: Base-Base interactions energy: -643.177 where: short stacking energy: -251.530 Base-Backbone interact. energy: -0.184 local terms energy: -300.084450 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -64.432 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -76.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -885.644340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.644340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.644340 (E_RNA) where: Base-Base interactions energy: -610.231 where: short stacking energy: -271.997 Base-Backbone interact. energy: -1.020 local terms energy: -274.393001 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -72.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -889.235701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.235701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.235701 (E_RNA) where: Base-Base interactions energy: -616.732 where: short stacking energy: -266.395 Base-Backbone interact. energy: -0.104 local terms energy: -272.399998 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -79.439 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -738.670851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.670851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.670851 (E_RNA) where: Base-Base interactions energy: -491.995 where: short stacking energy: -222.797 Base-Backbone interact. energy: -1.463 local terms energy: -245.212257 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -56.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -681.946255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.946255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.946255 (E_RNA) where: Base-Base interactions energy: -461.708 where: short stacking energy: -210.896 Base-Backbone interact. energy: -4.006 local terms energy: -216.232563 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -42.298 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: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -688.649646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.649646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.649646 (E_RNA) where: Base-Base interactions energy: -455.634 where: short stacking energy: -183.580 Base-Backbone interact. energy: -2.549 local terms energy: -230.466873 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -585.451221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.451221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.451221 (E_RNA) where: Base-Base interactions energy: -375.941 where: short stacking energy: -177.953 Base-Backbone interact. energy: -1.783 local terms energy: -207.726552 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -42.584 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: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -386.303587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.303587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.303587 (E_RNA) where: Base-Base interactions energy: -212.948 where: short stacking energy: -117.327 Base-Backbone interact. energy: -1.949 local terms energy: -171.407267 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -372.558799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.558799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.558799 (E_RNA) where: Base-Base interactions energy: -189.139 where: short stacking energy: -109.318 Base-Backbone interact. energy: -0.241 local terms energy: -183.179529 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1008.458536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.458536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.458536 (E_RNA) where: Base-Base interactions energy: -726.388 where: short stacking energy: -281.287 Base-Backbone interact. energy: -1.935 local terms energy: -280.135608 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -62.416 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -77.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -920.485519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.485519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.485519 (E_RNA) where: Base-Base interactions energy: -638.230 where: short stacking energy: -273.946 Base-Backbone interact. energy: -0.977 local terms energy: -281.278440 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -76.490 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -896.091401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.091401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.091401 (E_RNA) where: Base-Base interactions energy: -629.815 where: short stacking energy: -273.340 Base-Backbone interact. energy: -0.494 local terms energy: -265.782637 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -52.296 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -80.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -864.080111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.080111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.080111 (E_RNA) where: Base-Base interactions energy: -591.121 where: short stacking energy: -247.642 Base-Backbone interact. energy: -1.278 local terms energy: -271.681562 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -64.657 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -69.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -780.078290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.078290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.078290 (E_RNA) where: Base-Base interactions energy: -528.992 where: short stacking energy: -239.369 Base-Backbone interact. energy: -0.081 local terms energy: -251.006027 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -64.919 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: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -687.527145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.527145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.527145 (E_RNA) where: Base-Base interactions energy: -462.905 where: short stacking energy: -208.295 Base-Backbone interact. energy: -0.150 local terms energy: -224.472127 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -657.737763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.737763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.737763 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -192.432 Base-Backbone interact. energy: 1.429 local terms energy: -226.805982 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -521.924211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.924211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.924211 (E_RNA) where: Base-Base interactions energy: -314.398 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.468 local terms energy: -207.058037 where: bonds (distance) C4'-P energy: -54.302 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -38.062 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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -383.587756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.587756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.587756 (E_RNA) where: Base-Base interactions energy: -213.330 where: short stacking energy: -93.354 Base-Backbone interact. energy: 3.168 local terms energy: -173.426383 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -308.017414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.017414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.017414 (E_RNA) where: Base-Base interactions energy: -136.282 where: short stacking energy: -84.631 Base-Backbone interact. energy: 4.588 local terms energy: -176.323080 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -60.729 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -8.426 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: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1016.319248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.319248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.319248 (E_RNA) where: Base-Base interactions energy: -726.692 where: short stacking energy: -282.995 Base-Backbone interact. energy: -0.076 local terms energy: -289.551170 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -67.613 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -79.275 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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -915.663778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.663778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.663778 (E_RNA) where: Base-Base interactions energy: -639.529 where: short stacking energy: -264.639 Base-Backbone interact. energy: -0.978 local terms energy: -275.156743 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -58.159 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -72.748 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -887.757084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.757084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.757084 (E_RNA) where: Base-Base interactions energy: -610.065 where: short stacking energy: -265.074 Base-Backbone interact. energy: -0.591 local terms energy: -277.101582 where: bonds (distance) C4'-P energy: -58.989 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -71.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -866.202778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.202778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.202778 (E_RNA) where: Base-Base interactions energy: -599.693 where: short stacking energy: -246.578 Base-Backbone interact. energy: 2.058 local terms energy: -268.567385 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -61.312 flat angles P-C4'-P energy: -45.950 tors. eta vs tors. theta energy: -65.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -779.591151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.591151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.591151 (E_RNA) where: Base-Base interactions energy: -530.873 where: short stacking energy: -238.909 Base-Backbone interact. energy: -0.393 local terms energy: -248.325061 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -65.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -702.439028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.439028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.439028 (E_RNA) where: Base-Base interactions energy: -472.270 where: short stacking energy: -220.982 Base-Backbone interact. energy: 3.541 local terms energy: -233.710148 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -597.427702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.427702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.427702 (E_RNA) where: Base-Base interactions energy: -391.330 where: short stacking energy: -172.233 Base-Backbone interact. energy: -1.418 local terms energy: -204.680323 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -550.662712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.662712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.662712 (E_RNA) where: Base-Base interactions energy: -351.500 where: short stacking energy: -163.147 Base-Backbone interact. energy: 0.104 local terms energy: -199.266302 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -29.591 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: 63 Temperature: 1.300000 Total energy: -421.325365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.325365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.325365 (E_RNA) where: Base-Base interactions energy: -238.042 where: short stacking energy: -119.491 Base-Backbone interact. energy: 0.974 local terms energy: -184.257222 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -243.714583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.714583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.714583 (E_RNA) where: Base-Base interactions energy: -90.646 where: short stacking energy: -64.937 Base-Backbone interact. energy: -1.009 local terms energy: -152.059395 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: 6.336 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: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1018.824483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.824483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.824483 (E_RNA) where: Base-Base interactions energy: -710.191 where: short stacking energy: -288.983 Base-Backbone interact. energy: 0.509 local terms energy: -309.142299 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -61.801 flat angles C4'-P-C4' energy: -65.547 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -81.659 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: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -904.357171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.357171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.357171 (E_RNA) where: Base-Base interactions energy: -618.514 where: short stacking energy: -273.498 Base-Backbone interact. energy: -1.306 local terms energy: -284.536223 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -62.815 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -77.142 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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -898.301241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.301241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.301241 (E_RNA) where: Base-Base interactions energy: -618.291 where: short stacking energy: -268.829 Base-Backbone interact. energy: 4.335 local terms energy: -284.345532 where: bonds (distance) C4'-P energy: -60.064 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -79.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -851.554269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.554269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.554269 (E_RNA) where: Base-Base interactions energy: -584.864 where: short stacking energy: -246.422 Base-Backbone interact. energy: -3.686 local terms energy: -263.004794 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -773.589689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.589689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.589689 (E_RNA) where: Base-Base interactions energy: -522.310 where: short stacking energy: -256.669 Base-Backbone interact. energy: 0.164 local terms energy: -251.443491 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -694.508641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.508641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.508641 (E_RNA) where: Base-Base interactions energy: -446.501 where: short stacking energy: -211.686 Base-Backbone interact. energy: -1.369 local terms energy: -246.639373 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -61.143 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -589.519851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.519851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.519851 (E_RNA) where: Base-Base interactions energy: -382.722 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.057 local terms energy: -206.741213 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -559.490667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.490667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.490667 (E_RNA) where: Base-Base interactions energy: -348.725 where: short stacking energy: -149.718 Base-Backbone interact. energy: 0.808 local terms energy: -211.574363 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -455.070058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.070058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.070058 (E_RNA) where: Base-Base interactions energy: -256.619 where: short stacking energy: -140.710 Base-Backbone interact. energy: -0.358 local terms energy: -198.093259 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -31.567 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: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -311.566038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.566038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.566038 (E_RNA) where: Base-Base interactions energy: -131.923 where: short stacking energy: -101.757 Base-Backbone interact. energy: -0.848 local terms energy: -178.795254 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1028.069283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.069283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.069283 (E_RNA) where: Base-Base interactions energy: -727.917 where: short stacking energy: -276.701 Base-Backbone interact. energy: 5.545 local terms energy: -305.697379 where: bonds (distance) C4'-P energy: -63.442 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -64.063 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -81.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -923.279347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.279347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.279347 (E_RNA) where: Base-Base interactions energy: -620.342 where: short stacking energy: -276.939 Base-Backbone interact. energy: -0.816 local terms energy: -302.120936 where: bonds (distance) C4'-P energy: -63.292 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -81.321 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: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -893.495814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.495814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.495814 (E_RNA) where: Base-Base interactions energy: -610.091 where: short stacking energy: -268.883 Base-Backbone interact. energy: -1.281 local terms energy: -282.124207 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -76.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -833.622884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.622884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.622884 (E_RNA) where: Base-Base interactions energy: -570.712 where: short stacking energy: -251.310 Base-Backbone interact. energy: 1.076 local terms energy: -263.987230 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -66.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -755.824411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.824411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.824411 (E_RNA) where: Base-Base interactions energy: -476.833 where: short stacking energy: -220.439 Base-Backbone interact. energy: -0.804 local terms energy: -278.187536 where: bonds (distance) C4'-P energy: -58.616 bonds (distance) P-C4' energy: -60.857 flat angles C4'-P-C4' energy: -59.027 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -60.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -683.214049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.214049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.214049 (E_RNA) where: Base-Base interactions energy: -447.455 where: short stacking energy: -215.720 Base-Backbone interact. energy: -0.868 local terms energy: -234.890527 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -58.299 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -605.685502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.685502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.685502 (E_RNA) where: Base-Base interactions energy: -395.160 where: short stacking energy: -158.984 Base-Backbone interact. energy: -1.221 local terms energy: -209.303984 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -34.684 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: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -648.129694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.129694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.129694 (E_RNA) where: Base-Base interactions energy: -452.653 where: short stacking energy: -173.194 Base-Backbone interact. energy: 0.831 local terms energy: -196.307652 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -472.091744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.091744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.091744 (E_RNA) where: Base-Base interactions energy: -286.375 where: short stacking energy: -127.451 Base-Backbone interact. energy: -0.370 local terms energy: -185.346692 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -295.565705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.565705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.565705 (E_RNA) where: Base-Base interactions energy: -118.757 where: short stacking energy: -98.261 Base-Backbone interact. energy: 2.832 local terms energy: -179.641307 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -58.668 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1026.617757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.617757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.617757 (E_RNA) where: Base-Base interactions energy: -729.902 where: short stacking energy: -285.218 Base-Backbone interact. energy: 2.247 local terms energy: -298.962862 where: bonds (distance) C4'-P energy: -58.814 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -63.906 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -79.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -912.270563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.270563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.270563 (E_RNA) where: Base-Base interactions energy: -631.890 where: short stacking energy: -256.386 Base-Backbone interact. energy: -1.260 local terms energy: -279.120733 where: bonds (distance) C4'-P energy: -62.347 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -77.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -853.772549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.772549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.772549 (E_RNA) where: Base-Base interactions energy: -575.492 where: short stacking energy: -235.052 Base-Backbone interact. energy: -2.402 local terms energy: -275.878496 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -74.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -873.716841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.716841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.716841 (E_RNA) where: Base-Base interactions energy: -605.348 where: short stacking energy: -246.051 Base-Backbone interact. energy: -0.703 local terms energy: -267.665685 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -69.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -769.121462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.121462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.121462 (E_RNA) where: Base-Base interactions energy: -515.686 where: short stacking energy: -226.650 Base-Backbone interact. energy: 4.680 local terms energy: -258.115777 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -61.522 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: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -682.404131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.404131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.404131 (E_RNA) where: Base-Base interactions energy: -456.803 where: short stacking energy: -215.430 Base-Backbone interact. energy: 0.825 local terms energy: -226.426564 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -27.620 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: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -759.069912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.069912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.069912 (E_RNA) where: Base-Base interactions energy: -528.117 where: short stacking energy: -201.703 Base-Backbone interact. energy: -0.705 local terms energy: -230.247718 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -568.073954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.073954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.073954 (E_RNA) where: Base-Base interactions energy: -398.424 where: short stacking energy: -172.150 Base-Backbone interact. energy: 0.411 local terms energy: -170.060782 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -479.907571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.907571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.907571 (E_RNA) where: Base-Base interactions energy: -283.516 where: short stacking energy: -130.750 Base-Backbone interact. energy: 1.533 local terms energy: -197.924752 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -28.045 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: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -254.216735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.216735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.216735 (E_RNA) where: Base-Base interactions energy: -90.077 where: short stacking energy: -79.989 Base-Backbone interact. energy: 4.453 local terms energy: -168.592314 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -5.797 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: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1023.948526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.948526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.948526 (E_RNA) where: Base-Base interactions energy: -737.857 where: short stacking energy: -293.794 Base-Backbone interact. energy: 0.179 local terms energy: -286.270080 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -84.796 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -874.587868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.587868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.587868 (E_RNA) where: Base-Base interactions energy: -596.576 where: short stacking energy: -255.957 Base-Backbone interact. energy: -0.471 local terms energy: -277.540306 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -66.673 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -64.455 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -880.082298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.082298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.082298 (E_RNA) where: Base-Base interactions energy: -601.466 where: short stacking energy: -247.070 Base-Backbone interact. energy: -0.984 local terms energy: -277.632238 where: bonds (distance) C4'-P energy: -59.483 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -63.315 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -74.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -864.428526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.428526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.428526 (E_RNA) where: Base-Base interactions energy: -612.961 where: short stacking energy: -249.721 Base-Backbone interact. energy: 0.487 local terms energy: -251.953786 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -76.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -757.591325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.591325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.591325 (E_RNA) where: Base-Base interactions energy: -492.218 where: short stacking energy: -225.093 Base-Backbone interact. energy: -1.303 local terms energy: -264.069565 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -46.625 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: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -780.846081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.846081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.846081 (E_RNA) where: Base-Base interactions energy: -536.123 where: short stacking energy: -237.795 Base-Backbone interact. energy: -1.101 local terms energy: -243.621911 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -65.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -662.643712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.643712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.643712 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -187.244 Base-Backbone interact. energy: -1.774 local terms energy: -227.230588 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -565.775648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.775648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.775648 (E_RNA) where: Base-Base interactions energy: -367.603 where: short stacking energy: -177.499 Base-Backbone interact. energy: 3.029 local terms energy: -201.202134 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -444.996999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.996999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.996999 (E_RNA) where: Base-Base interactions energy: -256.358 where: short stacking energy: -124.643 Base-Backbone interact. energy: 1.557 local terms energy: -190.195777 where: bonds (distance) C4'-P energy: -58.217 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -10.026 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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -261.539268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.539268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.539268 (E_RNA) where: Base-Base interactions energy: -110.308 where: short stacking energy: -90.304 Base-Backbone interact. energy: -0.392 local terms energy: -150.839860 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: 2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1018.044398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.044398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.044398 (E_RNA) where: Base-Base interactions energy: -717.460 where: short stacking energy: -280.697 Base-Backbone interact. energy: 0.822 local terms energy: -301.405549 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -59.441 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -80.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -889.112537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.112537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.112537 (E_RNA) where: Base-Base interactions energy: -611.477 where: short stacking energy: -252.410 Base-Backbone interact. energy: -1.606 local terms energy: -276.028991 where: bonds (distance) C4'-P energy: -56.180 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -65.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -879.808892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.808892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.808892 (E_RNA) where: Base-Base interactions energy: -615.915 where: short stacking energy: -254.089 Base-Backbone interact. energy: -2.102 local terms energy: -261.791800 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -60.384 flat angles P-C4'-P energy: -30.382 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: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -823.278757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.278757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.278757 (E_RNA) where: Base-Base interactions energy: -572.635 where: short stacking energy: -223.858 Base-Backbone interact. energy: -1.580 local terms energy: -249.063359 where: bonds (distance) C4'-P energy: -57.605 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -846.349339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.349339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.349339 (E_RNA) where: Base-Base interactions energy: -598.844 where: short stacking energy: -245.165 Base-Backbone interact. energy: 3.080 local terms energy: -250.585576 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -68.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -728.386309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.386309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.386309 (E_RNA) where: Base-Base interactions energy: -486.163 where: short stacking energy: -211.846 Base-Backbone interact. energy: 0.796 local terms energy: -243.019245 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -56.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -683.481560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.481560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.481560 (E_RNA) where: Base-Base interactions energy: -455.332 where: short stacking energy: -209.478 Base-Backbone interact. energy: 0.640 local terms energy: -228.789326 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -524.425252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.425252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.425252 (E_RNA) where: Base-Base interactions energy: -333.882 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.505 local terms energy: -190.038418 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -425.147257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.147257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.147257 (E_RNA) where: Base-Base interactions energy: -244.407 where: short stacking energy: -129.236 Base-Backbone interact. energy: 3.860 local terms energy: -184.599717 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -18.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -246.143249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.143249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.143249 (E_RNA) where: Base-Base interactions energy: -88.541 where: short stacking energy: -69.828 Base-Backbone interact. energy: 0.032 local terms energy: -157.634414 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -58.730 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: 6.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1038.702406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.702406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.702406 (E_RNA) where: Base-Base interactions energy: -734.223 where: short stacking energy: -300.305 Base-Backbone interact. energy: 1.001 local terms energy: -305.480930 where: bonds (distance) C4'-P energy: -56.937 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -66.729 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -85.405 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: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -887.045032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.045032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.045032 (E_RNA) where: Base-Base interactions energy: -618.426 where: short stacking energy: -260.032 Base-Backbone interact. energy: -1.973 local terms energy: -266.645670 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -65.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -873.942855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.942855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.942855 (E_RNA) where: Base-Base interactions energy: -589.009 where: short stacking energy: -253.137 Base-Backbone interact. energy: -0.843 local terms energy: -284.090982 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -82.171 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: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -877.500804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.500804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.500804 (E_RNA) where: Base-Base interactions energy: -595.893 where: short stacking energy: -250.585 Base-Backbone interact. energy: 1.219 local terms energy: -282.826165 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -57.782 flat angles P-C4'-P energy: -44.796 tors. eta vs tors. theta energy: -75.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -840.449874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.449874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.449874 (E_RNA) where: Base-Base interactions energy: -600.427 where: short stacking energy: -248.549 Base-Backbone interact. energy: 0.566 local terms energy: -240.588849 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -63.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -706.382116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.382116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.382116 (E_RNA) where: Base-Base interactions energy: -479.020 where: short stacking energy: -208.356 Base-Backbone interact. energy: 0.236 local terms energy: -227.599053 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -651.878316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.878316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.878316 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -191.811 Base-Backbone interact. energy: -0.609 local terms energy: -229.358842 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -41.640 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -502.293617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.293617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.293617 (E_RNA) where: Base-Base interactions energy: -314.292 where: short stacking energy: -139.712 Base-Backbone interact. energy: -1.492 local terms energy: -186.508921 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -431.120750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.120750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.120750 (E_RNA) where: Base-Base interactions energy: -259.278 where: short stacking energy: -108.078 Base-Backbone interact. energy: -1.015 local terms energy: -170.827937 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -260.935304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.935304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.935304 (E_RNA) where: Base-Base interactions energy: -120.404 where: short stacking energy: -63.556 Base-Backbone interact. energy: -0.725 local terms energy: -139.806303 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: 7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1011.220553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.220553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.220553 (E_RNA) where: Base-Base interactions energy: -717.586 where: short stacking energy: -274.858 Base-Backbone interact. energy: -1.130 local terms energy: -292.505034 where: bonds (distance) C4'-P energy: -57.544 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -76.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -894.334260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.334260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.334260 (E_RNA) where: Base-Base interactions energy: -610.155 where: short stacking energy: -265.133 Base-Backbone interact. energy: -0.897 local terms energy: -283.281992 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -62.846 flat angles P-C4'-P energy: -44.647 tors. eta vs tors. theta energy: -68.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -897.111138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.111138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.111138 (E_RNA) where: Base-Base interactions energy: -632.624 where: short stacking energy: -268.556 Base-Backbone interact. energy: 1.960 local terms energy: -266.446836 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -62.584 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -74.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -846.148954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.148954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.148954 (E_RNA) where: Base-Base interactions energy: -574.458 where: short stacking energy: -248.020 Base-Backbone interact. energy: -1.305 local terms energy: -270.386392 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -58.057 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -68.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -838.394518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.394518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.394518 (E_RNA) where: Base-Base interactions energy: -581.094 where: short stacking energy: -241.291 Base-Backbone interact. energy: -0.859 local terms energy: -256.442049 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -70.249 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -722.530555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.530555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.530555 (E_RNA) where: Base-Base interactions energy: -499.519 where: short stacking energy: -231.599 Base-Backbone interact. energy: 3.783 local terms energy: -226.794601 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -53.011 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -642.959193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.959193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.959193 (E_RNA) where: Base-Base interactions energy: -416.042 where: short stacking energy: -186.183 Base-Backbone interact. energy: -0.574 local terms energy: -226.343783 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -32.866 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: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -511.744155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.744155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.744155 (E_RNA) where: Base-Base interactions energy: -306.776 where: short stacking energy: -145.721 Base-Backbone interact. energy: -1.927 local terms energy: -203.041410 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -426.517774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.517774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.517774 (E_RNA) where: Base-Base interactions energy: -238.305 where: short stacking energy: -124.743 Base-Backbone interact. energy: -1.541 local terms energy: -186.671643 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -26.884 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: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -330.998573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.998573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.998573 (E_RNA) where: Base-Base interactions energy: -165.012 where: short stacking energy: -90.070 Base-Backbone interact. energy: 1.044 local terms energy: -167.030456 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -992.258149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.258149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.258149 (E_RNA) where: Base-Base interactions energy: -702.440 where: short stacking energy: -279.392 Base-Backbone interact. energy: -1.211 local terms energy: -288.607655 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -66.462 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -74.664 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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -889.432975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.432975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.432975 (E_RNA) where: Base-Base interactions energy: -613.545 where: short stacking energy: -275.229 Base-Backbone interact. energy: -1.360 local terms energy: -274.527830 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -60.318 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -65.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -900.177954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.177954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.177954 (E_RNA) where: Base-Base interactions energy: -624.914 where: short stacking energy: -270.143 Base-Backbone interact. energy: 0.566 local terms energy: -275.829746 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -78.837 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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -886.155389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.155389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.155389 (E_RNA) where: Base-Base interactions energy: -614.144 where: short stacking energy: -233.696 Base-Backbone interact. energy: -0.880 local terms energy: -271.131491 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -70.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -865.384636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.384636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.384636 (E_RNA) where: Base-Base interactions energy: -584.127 where: short stacking energy: -249.838 Base-Backbone interact. energy: 0.090 local terms energy: -281.347064 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -59.294 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -83.241 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: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -714.961165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.961165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.961165 (E_RNA) where: Base-Base interactions energy: -476.796 where: short stacking energy: -213.929 Base-Backbone interact. energy: -3.182 local terms energy: -234.982854 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -660.330136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.330136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.330136 (E_RNA) where: Base-Base interactions energy: -443.156 where: short stacking energy: -195.736 Base-Backbone interact. energy: 1.461 local terms energy: -218.635367 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -495.533025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.533025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.533025 (E_RNA) where: Base-Base interactions energy: -283.292 where: short stacking energy: -145.540 Base-Backbone interact. energy: -0.645 local terms energy: -211.595763 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -27.942 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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -460.341931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.341931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.341931 (E_RNA) where: Base-Base interactions energy: -274.264 where: short stacking energy: -124.035 Base-Backbone interact. energy: -1.345 local terms energy: -184.732808 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -19.183 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: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -312.601075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.601075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.601075 (E_RNA) where: Base-Base interactions energy: -141.515 where: short stacking energy: -92.354 Base-Backbone interact. energy: -0.293 local terms energy: -170.793310 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1022.137248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.137248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.137248 (E_RNA) where: Base-Base interactions energy: -731.126 where: short stacking energy: -292.819 Base-Backbone interact. energy: -1.420 local terms energy: -289.590846 where: bonds (distance) C4'-P energy: -54.766 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -66.977 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -75.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -914.948733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.948733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.948733 (E_RNA) where: Base-Base interactions energy: -614.084 where: short stacking energy: -264.127 Base-Backbone interact. energy: 0.811 local terms energy: -301.675966 where: bonds (distance) C4'-P energy: -64.005 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -61.371 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -69.552 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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -877.377771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.377771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.377771 (E_RNA) where: Base-Base interactions energy: -601.403 where: short stacking energy: -237.655 Base-Backbone interact. energy: 0.071 local terms energy: -276.045634 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -71.753 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: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -893.858049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.858049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.858049 (E_RNA) where: Base-Base interactions energy: -616.780 where: short stacking energy: -256.835 Base-Backbone interact. energy: -1.100 local terms energy: -275.977855 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -54.722 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -75.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -835.723966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.723966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.723966 (E_RNA) where: Base-Base interactions energy: -583.897 where: short stacking energy: -242.390 Base-Backbone interact. energy: 6.670 local terms energy: -258.497431 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -73.642 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: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -703.078667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.078667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.078667 (E_RNA) where: Base-Base interactions energy: -485.678 where: short stacking energy: -229.471 Base-Backbone interact. energy: -2.580 local terms energy: -214.821199 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -55.604 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: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -639.861283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.861283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.861283 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -190.759 Base-Backbone interact. energy: -0.191 local terms energy: -220.760105 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -44.729 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: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -493.911427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.911427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.911427 (E_RNA) where: Base-Base interactions energy: -290.283 where: short stacking energy: -161.642 Base-Backbone interact. energy: 0.248 local terms energy: -203.876995 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -497.188819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.188819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.188819 (E_RNA) where: Base-Base interactions energy: -322.071 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.168 local terms energy: -174.949183 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -401.693229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.693229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.693229 (E_RNA) where: Base-Base interactions energy: -244.674 where: short stacking energy: -104.102 Base-Backbone interact. energy: -1.172 local terms energy: -155.847870 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -11.812 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: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1014.283432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.283432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.283432 (E_RNA) where: Base-Base interactions energy: -727.521 where: short stacking energy: -284.826 Base-Backbone interact. energy: -1.054 local terms energy: -285.708516 where: bonds (distance) C4'-P energy: -60.534 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -78.871 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: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -903.635982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.635982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.635982 (E_RNA) where: Base-Base interactions energy: -615.759 where: short stacking energy: -248.272 Base-Backbone interact. energy: -1.235 local terms energy: -286.642554 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -63.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -878.429071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.429071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.429071 (E_RNA) where: Base-Base interactions energy: -604.664 where: short stacking energy: -261.163 Base-Backbone interact. energy: -1.729 local terms energy: -272.035936 where: bonds (distance) C4'-P energy: -55.293 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -65.683 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: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -880.827661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.827661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.827661 (E_RNA) where: Base-Base interactions energy: -591.244 where: short stacking energy: -250.690 Base-Backbone interact. energy: -0.680 local terms energy: -288.904157 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -72.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -851.643684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.643684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.643684 (E_RNA) where: Base-Base interactions energy: -568.711 where: short stacking energy: -247.965 Base-Backbone interact. energy: -0.520 local terms energy: -282.412941 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -78.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -683.790136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.790136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.790136 (E_RNA) where: Base-Base interactions energy: -448.560 where: short stacking energy: -211.111 Base-Backbone interact. energy: -2.087 local terms energy: -233.142824 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -45.481 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: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -659.507130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.507130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.507130 (E_RNA) where: Base-Base interactions energy: -437.266 where: short stacking energy: -204.384 Base-Backbone interact. energy: -0.936 local terms energy: -221.305634 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -46.139 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: 73 Temperature: 1.250000 Total energy: -480.879791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.879791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.879791 (E_RNA) where: Base-Base interactions energy: -290.830 where: short stacking energy: -136.755 Base-Backbone interact. energy: -0.806 local terms energy: -189.243936 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -31.058 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: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -463.509247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.509247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.509247 (E_RNA) where: Base-Base interactions energy: -273.487 where: short stacking energy: -115.959 Base-Backbone interact. energy: 0.786 local terms energy: -190.809125 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -61.110 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -34.392 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: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -374.181755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.181755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.181755 (E_RNA) where: Base-Base interactions energy: -209.365 where: short stacking energy: -106.704 Base-Backbone interact. energy: -2.000 local terms energy: -162.816752 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1019.563724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.563724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.563724 (E_RNA) where: Base-Base interactions energy: -729.086 where: short stacking energy: -273.833 Base-Backbone interact. energy: 1.171 local terms energy: -291.648820 where: bonds (distance) C4'-P energy: -58.610 bonds (distance) P-C4' energy: -53.236 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -76.688 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: 74 Temperature: 0.950000 Total energy: -909.675918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.675918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.675918 (E_RNA) where: Base-Base interactions energy: -626.449 where: short stacking energy: -262.758 Base-Backbone interact. energy: 0.640 local terms energy: -283.867619 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -66.640 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -70.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -904.697545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.697545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.697545 (E_RNA) where: Base-Base interactions energy: -622.743 where: short stacking energy: -266.258 Base-Backbone interact. energy: -0.157 local terms energy: -281.797042 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -63.784 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -73.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -862.252184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.252184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.252184 (E_RNA) where: Base-Base interactions energy: -618.350 where: short stacking energy: -232.709 Base-Backbone interact. energy: -0.844 local terms energy: -243.058445 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -835.418643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.418643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.418643 (E_RNA) where: Base-Base interactions energy: -567.457 where: short stacking energy: -248.996 Base-Backbone interact. energy: -1.012 local terms energy: -266.949727 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -76.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -725.652700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.652700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.652700 (E_RNA) where: Base-Base interactions energy: -477.996 where: short stacking energy: -217.227 Base-Backbone interact. energy: -0.507 local terms energy: -247.149972 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -57.043 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -635.159362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.159362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.159362 (E_RNA) where: Base-Base interactions energy: -415.667 where: short stacking energy: -185.211 Base-Backbone interact. energy: -0.471 local terms energy: -219.021476 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -467.198344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.198344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.198344 (E_RNA) where: Base-Base interactions energy: -273.014 where: short stacking energy: -136.659 Base-Backbone interact. energy: 1.043 local terms energy: -195.226910 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -478.778035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.778035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.778035 (E_RNA) where: Base-Base interactions energy: -289.488 where: short stacking energy: -122.693 Base-Backbone interact. energy: 0.364 local terms energy: -189.653522 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -372.085570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.085570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.085570 (E_RNA) where: Base-Base interactions energy: -233.633 where: short stacking energy: -122.905 Base-Backbone interact. energy: 0.494 local terms energy: -138.945845 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1024.888076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.888076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.888076 (E_RNA) where: Base-Base interactions energy: -747.110 where: short stacking energy: -279.375 Base-Backbone interact. energy: -1.469 local terms energy: -276.309097 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -82.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -904.103509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.103509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.103509 (E_RNA) where: Base-Base interactions energy: -627.323 where: short stacking energy: -266.423 Base-Backbone interact. energy: -0.797 local terms energy: -275.983716 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -63.938 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -74.048 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -899.367566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.367566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.367566 (E_RNA) where: Base-Base interactions energy: -621.515 where: short stacking energy: -255.166 Base-Backbone interact. energy: -0.972 local terms energy: -276.880479 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -69.540 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: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -861.101899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.101899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.101899 (E_RNA) where: Base-Base interactions energy: -581.496 where: short stacking energy: -244.051 Base-Backbone interact. energy: -1.087 local terms energy: -278.518837 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -61.999 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -80.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -860.087919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.087919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.087919 (E_RNA) where: Base-Base interactions energy: -607.992 where: short stacking energy: -229.968 Base-Backbone interact. energy: -0.305 local terms energy: -251.791275 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -62.001 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: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -667.521346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.521346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.521346 (E_RNA) where: Base-Base interactions energy: -448.352 where: short stacking energy: -207.742 Base-Backbone interact. energy: -1.229 local terms energy: -217.940642 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -715.569176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.569176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.569176 (E_RNA) where: Base-Base interactions energy: -454.442 where: short stacking energy: -210.650 Base-Backbone interact. energy: -0.947 local terms energy: -260.180407 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -62.505 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: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -529.095839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.095839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.095839 (E_RNA) where: Base-Base interactions energy: -314.211 where: short stacking energy: -166.324 Base-Backbone interact. energy: 2.320 local terms energy: -217.204151 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -491.637156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.637156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.637156 (E_RNA) where: Base-Base interactions energy: -292.628 where: short stacking energy: -150.835 Base-Backbone interact. energy: 0.324 local terms energy: -199.333463 where: bonds (distance) C4'-P energy: -59.476 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -359.314290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.314290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.314290 (E_RNA) where: Base-Base interactions energy: -189.915 where: short stacking energy: -95.921 Base-Backbone interact. energy: -2.270 local terms energy: -167.129987 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1033.990071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.990071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.990071 (E_RNA) where: Base-Base interactions energy: -753.106 where: short stacking energy: -286.517 Base-Backbone interact. energy: -0.142 local terms energy: -280.742075 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -57.116 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -80.011 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: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -899.052273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.052273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.052273 (E_RNA) where: Base-Base interactions energy: -630.033 where: short stacking energy: -274.232 Base-Backbone interact. energy: -0.740 local terms energy: -268.279455 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -870.412773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.412773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.412773 (E_RNA) where: Base-Base interactions energy: -611.616 where: short stacking energy: -249.704 Base-Backbone interact. energy: 1.621 local terms energy: -260.418220 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -67.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -855.770204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.770204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.770204 (E_RNA) where: Base-Base interactions energy: -584.727 where: short stacking energy: -261.314 Base-Backbone interact. energy: 1.765 local terms energy: -272.808256 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -78.956 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: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -823.673911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.673911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.673911 (E_RNA) where: Base-Base interactions energy: -569.607 where: short stacking energy: -206.307 Base-Backbone interact. energy: -0.211 local terms energy: -253.855657 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -630.275781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.275781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.275781 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -200.412 Base-Backbone interact. energy: 0.857 local terms energy: -220.726101 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -708.759408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.759408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.759408 (E_RNA) where: Base-Base interactions energy: -473.958 where: short stacking energy: -221.880 Base-Backbone interact. energy: -1.232 local terms energy: -233.569819 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -55.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -539.362127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.362127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.362127 (E_RNA) where: Base-Base interactions energy: -334.320 where: short stacking energy: -153.121 Base-Backbone interact. energy: -1.843 local terms energy: -203.199707 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -29.440 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: 76 Temperature: 1.300000 Total energy: -464.639297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.639297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.639297 (E_RNA) where: Base-Base interactions energy: -284.836 where: short stacking energy: -137.314 Base-Backbone interact. energy: -2.072 local terms energy: -177.731389 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -316.228730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.228730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.228730 (E_RNA) where: Base-Base interactions energy: -142.414 where: short stacking energy: -73.763 Base-Backbone interact. energy: -0.758 local terms energy: -173.055912 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: 1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1008.316633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.316633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.316633 (E_RNA) where: Base-Base interactions energy: -730.768 where: short stacking energy: -274.014 Base-Backbone interact. energy: -0.523 local terms energy: -277.025556 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -74.565 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: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -909.311295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.311295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.311295 (E_RNA) where: Base-Base interactions energy: -639.097 where: short stacking energy: -262.955 Base-Backbone interact. energy: -1.072 local terms energy: -269.142611 where: bonds (distance) C4'-P energy: -57.111 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -73.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -873.190134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.190134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.190134 (E_RNA) where: Base-Base interactions energy: -600.003 where: short stacking energy: -252.798 Base-Backbone interact. energy: -0.763 local terms energy: -272.424645 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -65.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -846.263238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.263238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.263238 (E_RNA) where: Base-Base interactions energy: -568.951 where: short stacking energy: -258.782 Base-Backbone interact. energy: -0.671 local terms energy: -276.641060 where: bonds (distance) C4'-P energy: -55.913 bonds (distance) P-C4' energy: -58.473 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -78.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -839.222874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.222874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.222874 (E_RNA) where: Base-Base interactions energy: -606.976 where: short stacking energy: -236.841 Base-Backbone interact. energy: -1.860 local terms energy: -230.386848 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -59.530 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -60.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -721.349640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.349640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.349640 (E_RNA) where: Base-Base interactions energy: -488.008 where: short stacking energy: -211.334 Base-Backbone interact. energy: -1.056 local terms energy: -232.285853 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -631.680490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.680490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.680490 (E_RNA) where: Base-Base interactions energy: -399.703 where: short stacking energy: -178.520 Base-Backbone interact. energy: -0.301 local terms energy: -231.676187 where: bonds (distance) C4'-P energy: -58.751 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -37.688 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: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -508.732341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.732341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.732341 (E_RNA) where: Base-Base interactions energy: -310.493 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.568 local terms energy: -197.671471 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -39.514 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -449.101226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.101226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.101226 (E_RNA) where: Base-Base interactions energy: -269.074 where: short stacking energy: -126.023 Base-Backbone interact. energy: -1.982 local terms energy: -178.045218 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -9.944 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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -341.801067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.801067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.801067 (E_RNA) where: Base-Base interactions energy: -177.488 where: short stacking energy: -105.374 Base-Backbone interact. energy: 1.725 local terms energy: -166.038197 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1014.309219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.309219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.309219 (E_RNA) where: Base-Base interactions energy: -733.023 where: short stacking energy: -276.332 Base-Backbone interact. energy: -0.577 local terms energy: -280.709132 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -57.755 flat angles C4'-P-C4' energy: -57.042 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -79.420 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: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -894.176704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.176704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.176704 (E_RNA) where: Base-Base interactions energy: -627.646 where: short stacking energy: -260.112 Base-Backbone interact. energy: -0.897 local terms energy: -265.633376 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -71.655 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: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -884.927991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.927991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.927991 (E_RNA) where: Base-Base interactions energy: -595.422 where: short stacking energy: -266.912 Base-Backbone interact. energy: -1.473 local terms energy: -288.032858 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -72.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -881.657910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.657910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.657910 (E_RNA) where: Base-Base interactions energy: -595.530 where: short stacking energy: -256.723 Base-Backbone interact. energy: 0.914 local terms energy: -287.041526 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -59.551 flat angles C4'-P-C4' energy: -61.578 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -80.840 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: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -822.392540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.392540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.392540 (E_RNA) where: Base-Base interactions energy: -563.493 where: short stacking energy: -230.720 Base-Backbone interact. energy: -0.548 local terms energy: -258.352034 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -62.871 flat angles P-C4'-P energy: -42.810 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -717.879038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.879038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.879038 (E_RNA) where: Base-Base interactions energy: -476.410 where: short stacking energy: -224.708 Base-Backbone interact. energy: -1.177 local terms energy: -240.291783 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -32.682 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: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -627.060001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.060001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.060001 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -196.005 Base-Backbone interact. energy: 0.053 local terms energy: -208.596753 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -522.739478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.739478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.739478 (E_RNA) where: Base-Base interactions energy: -344.183 where: short stacking energy: -149.640 Base-Backbone interact. energy: -0.718 local terms energy: -177.838354 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -22.185 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: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -421.509509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.509509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.509509 (E_RNA) where: Base-Base interactions energy: -274.959 where: short stacking energy: -129.835 Base-Backbone interact. energy: -0.539 local terms energy: -146.010976 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -17.481 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: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -333.343761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.343761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.343761 (E_RNA) where: Base-Base interactions energy: -158.915 where: short stacking energy: -81.641 Base-Backbone interact. energy: 0.320 local terms energy: -174.748436 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: 3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1015.356629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.356629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.356629 (E_RNA) where: Base-Base interactions energy: -729.117 where: short stacking energy: -273.828 Base-Backbone interact. energy: -1.770 local terms energy: -284.469854 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -65.090 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -77.419 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: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -916.027430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.027430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.027430 (E_RNA) where: Base-Base interactions energy: -639.652 where: short stacking energy: -265.744 Base-Backbone interact. energy: -2.168 local terms energy: -274.207396 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -71.918 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: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -886.899422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.899422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.899422 (E_RNA) where: Base-Base interactions energy: -590.303 where: short stacking energy: -255.283 Base-Backbone interact. energy: -0.815 local terms energy: -295.781631 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -77.120 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: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -852.105418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.105418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.105418 (E_RNA) where: Base-Base interactions energy: -590.762 where: short stacking energy: -219.193 Base-Backbone interact. energy: -1.347 local terms energy: -259.996585 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -65.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -829.048777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.048777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.048777 (E_RNA) where: Base-Base interactions energy: -564.778 where: short stacking energy: -242.395 Base-Backbone interact. energy: 0.292 local terms energy: -264.563376 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -61.336 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -74.069 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -732.053732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.053732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.053732 (E_RNA) where: Base-Base interactions energy: -477.677 where: short stacking energy: -228.186 Base-Backbone interact. energy: -0.584 local terms energy: -253.792836 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -644.764172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.764172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.764172 (E_RNA) where: Base-Base interactions energy: -411.677 where: short stacking energy: -186.110 Base-Backbone interact. energy: 2.140 local terms energy: -235.227657 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -534.333489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.333489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.333489 (E_RNA) where: Base-Base interactions energy: -330.631 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.525 local terms energy: -203.177435 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -429.325964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.325964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.325964 (E_RNA) where: Base-Base interactions energy: -240.875 where: short stacking energy: -131.506 Base-Backbone interact. energy: -0.793 local terms energy: -187.658840 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -37.234 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: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -312.343153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.343153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.343153 (E_RNA) where: Base-Base interactions energy: -156.440 where: short stacking energy: -98.703 Base-Backbone interact. energy: 1.464 local terms energy: -157.367761 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1025.235894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.235894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.235894 (E_RNA) where: Base-Base interactions energy: -724.475 where: short stacking energy: -272.471 Base-Backbone interact. energy: -0.601 local terms energy: -300.160728 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -66.052 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -47.916 tors. eta vs tors. theta energy: -78.570 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: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -920.954631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.954631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.954631 (E_RNA) where: Base-Base interactions energy: -640.704 where: short stacking energy: -279.783 Base-Backbone interact. energy: 0.841 local terms energy: -281.091643 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -60.195 flat angles C4'-P-C4' energy: -58.969 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -75.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -909.844153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.844153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.844153 (E_RNA) where: Base-Base interactions energy: -650.513 where: short stacking energy: -260.473 Base-Backbone interact. energy: -0.437 local terms energy: -258.893705 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -77.099 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: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -872.723155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.723155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.723155 (E_RNA) where: Base-Base interactions energy: -621.390 where: short stacking energy: -261.133 Base-Backbone interact. energy: -1.051 local terms energy: -250.282453 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -69.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -808.915956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.915956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.915956 (E_RNA) where: Base-Base interactions energy: -547.475 where: short stacking energy: -228.465 Base-Backbone interact. energy: -1.885 local terms energy: -259.556684 where: bonds (distance) C4'-P energy: -52.175 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -77.066 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: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -730.082729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.082729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.082729 (E_RNA) where: Base-Base interactions energy: -480.066 where: short stacking energy: -221.296 Base-Backbone interact. energy: 0.087 local terms energy: -250.104553 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -66.670 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -60.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -663.573380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.573380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.573380 (E_RNA) where: Base-Base interactions energy: -449.411 where: short stacking energy: -210.162 Base-Backbone interact. energy: -0.642 local terms energy: -213.520977 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -45.107 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: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -501.480854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.480854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.480854 (E_RNA) where: Base-Base interactions energy: -303.587 where: short stacking energy: -138.082 Base-Backbone interact. energy: -1.848 local terms energy: -196.045801 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -16.884 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: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -416.681038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.681038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.681038 (E_RNA) where: Base-Base interactions energy: -213.343 where: short stacking energy: -113.798 Base-Backbone interact. energy: -1.251 local terms energy: -202.087145 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -15.768 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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -231.477740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.477740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.477740 (E_RNA) where: Base-Base interactions energy: -100.739 where: short stacking energy: -80.152 Base-Backbone interact. energy: -1.154 local terms energy: -129.584831 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: 13.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1028.653374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.653374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.653374 (E_RNA) where: Base-Base interactions energy: -734.062 where: short stacking energy: -288.006 Base-Backbone interact. energy: 2.851 local terms energy: -297.442475 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -58.954 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -78.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -907.531178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.531178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.531178 (E_RNA) where: Base-Base interactions energy: -640.454 where: short stacking energy: -276.580 Base-Backbone interact. energy: -1.430 local terms energy: -265.647608 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -73.967 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: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -894.379488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.379488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.379488 (E_RNA) where: Base-Base interactions energy: -618.231 where: short stacking energy: -259.042 Base-Backbone interact. energy: -1.419 local terms energy: -274.728670 where: bonds (distance) C4'-P energy: -54.603 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -71.113 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: 81 Temperature: 1.050000 Total energy: -850.210603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.210603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.210603 (E_RNA) where: Base-Base interactions energy: -602.200 where: short stacking energy: -234.872 Base-Backbone interact. energy: -0.984 local terms energy: -247.026098 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -844.675462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.675462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.675462 (E_RNA) where: Base-Base interactions energy: -569.486 where: short stacking energy: -257.224 Base-Backbone interact. energy: -0.045 local terms energy: -275.143949 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -78.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -693.764239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.764239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.764239 (E_RNA) where: Base-Base interactions energy: -480.991 where: short stacking energy: -214.726 Base-Backbone interact. energy: -1.314 local terms energy: -211.459279 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -54.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -664.550483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.550483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.550483 (E_RNA) where: Base-Base interactions energy: -463.750 where: short stacking energy: -210.823 Base-Backbone interact. energy: -1.849 local terms energy: -198.951030 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -20.553 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: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -525.364073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.364073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.364073 (E_RNA) where: Base-Base interactions energy: -333.146 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.585 local terms energy: -191.633136 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -366.617088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.617088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.617088 (E_RNA) where: Base-Base interactions energy: -191.288 where: short stacking energy: -108.044 Base-Backbone interact. energy: -0.979 local terms energy: -174.350395 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -9.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -237.511846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.511846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.511846 (E_RNA) where: Base-Base interactions energy: -82.849 where: short stacking energy: -72.206 Base-Backbone interact. energy: -2.964 local terms energy: -151.699214 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: 9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1019.695125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.695125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.695125 (E_RNA) where: Base-Base interactions energy: -730.209 where: short stacking energy: -287.014 Base-Backbone interact. energy: -0.764 local terms energy: -288.722106 where: bonds (distance) C4'-P energy: -54.991 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -61.164 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -80.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -903.049593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.049593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.049593 (E_RNA) where: Base-Base interactions energy: -641.840 where: short stacking energy: -276.575 Base-Backbone interact. energy: -1.043 local terms energy: -260.166712 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -76.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -868.440406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.440406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.440406 (E_RNA) where: Base-Base interactions energy: -595.820 where: short stacking energy: -250.169 Base-Backbone interact. energy: -0.023 local terms energy: -272.598096 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -58.195 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -72.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -831.561541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.561541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.561541 (E_RNA) where: Base-Base interactions energy: -580.691 where: short stacking energy: -222.148 Base-Backbone interact. energy: -0.500 local terms energy: -250.370568 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -63.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -843.988908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.988908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.988908 (E_RNA) where: Base-Base interactions energy: -566.490 where: short stacking energy: -255.726 Base-Backbone interact. energy: -0.348 local terms energy: -277.150734 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -81.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -714.675786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.675786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.675786 (E_RNA) where: Base-Base interactions energy: -479.202 where: short stacking energy: -235.511 Base-Backbone interact. energy: -0.880 local terms energy: -234.593663 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -63.424 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -622.165282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.165282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.165282 (E_RNA) where: Base-Base interactions energy: -406.924 where: short stacking energy: -197.758 Base-Backbone interact. energy: -2.096 local terms energy: -213.145136 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -542.625736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.625736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.625736 (E_RNA) where: Base-Base interactions energy: -351.559 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.213 local terms energy: -190.852840 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -30.343 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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -405.183074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.183074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.183074 (E_RNA) where: Base-Base interactions energy: -250.048 where: short stacking energy: -116.377 Base-Backbone interact. energy: 3.764 local terms energy: -158.899212 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -28.403 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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -237.812344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.812344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.812344 (E_RNA) where: Base-Base interactions energy: -88.335 where: short stacking energy: -49.924 Base-Backbone interact. energy: 6.342 local terms energy: -155.818944 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -58.619 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: 16.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -996.967522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.967522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.967522 (E_RNA) where: Base-Base interactions energy: -706.796 where: short stacking energy: -271.715 Base-Backbone interact. energy: 4.249 local terms energy: -294.420566 where: bonds (distance) C4'-P energy: -59.341 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -66.580 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -78.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -924.040896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.040896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.040896 (E_RNA) where: Base-Base interactions energy: -632.319 where: short stacking energy: -264.558 Base-Backbone interact. energy: -1.799 local terms energy: -289.923374 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -60.711 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -71.903 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: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -877.239944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.239944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.239944 (E_RNA) where: Base-Base interactions energy: -599.624 where: short stacking energy: -269.270 Base-Backbone interact. energy: -0.720 local terms energy: -276.895829 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -867.890814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.890814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.890814 (E_RNA) where: Base-Base interactions energy: -602.523 where: short stacking energy: -261.259 Base-Backbone interact. energy: -0.180 local terms energy: -265.187706 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -74.975 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -800.047714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.047714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.047714 (E_RNA) where: Base-Base interactions energy: -539.286 where: short stacking energy: -231.312 Base-Backbone interact. energy: -0.206 local terms energy: -260.556513 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -58.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -730.064303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.064303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.064303 (E_RNA) where: Base-Base interactions energy: -477.810 where: short stacking energy: -218.726 Base-Backbone interact. energy: -0.786 local terms energy: -251.468558 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -61.608 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -634.154732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.154732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.154732 (E_RNA) where: Base-Base interactions energy: -401.173 where: short stacking energy: -184.535 Base-Backbone interact. energy: -0.660 local terms energy: -232.321025 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -59.138 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -591.411044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.411044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.411044 (E_RNA) where: Base-Base interactions energy: -397.301 where: short stacking energy: -181.083 Base-Backbone interact. energy: -2.859 local terms energy: -191.251379 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -37.298 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: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -435.630702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.630702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.630702 (E_RNA) where: Base-Base interactions energy: -247.574 where: short stacking energy: -138.292 Base-Backbone interact. energy: 1.514 local terms energy: -189.570309 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -260.309415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.309415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.309415 (E_RNA) where: Base-Base interactions energy: -109.293 where: short stacking energy: -66.856 Base-Backbone interact. energy: -1.027 local terms energy: -149.988701 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: 3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1016.891300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.891300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.891300 (E_RNA) where: Base-Base interactions energy: -717.660 where: short stacking energy: -276.279 Base-Backbone interact. energy: 0.722 local terms energy: -299.953395 where: bonds (distance) C4'-P energy: -61.302 bonds (distance) P-C4' energy: -60.815 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -75.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -920.537840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.537840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.537840 (E_RNA) where: Base-Base interactions energy: -638.603 where: short stacking energy: -273.805 Base-Backbone interact. energy: -3.243 local terms energy: -278.691665 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -61.882 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -71.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -882.343624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.343624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.343624 (E_RNA) where: Base-Base interactions energy: -596.846 where: short stacking energy: -265.285 Base-Backbone interact. energy: -0.971 local terms energy: -284.526835 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -62.913 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -77.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -861.191941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.191941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.191941 (E_RNA) where: Base-Base interactions energy: -588.820 where: short stacking energy: -244.560 Base-Backbone interact. energy: -1.351 local terms energy: -271.020934 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -79.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -790.708329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.708329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.708329 (E_RNA) where: Base-Base interactions energy: -512.753 where: short stacking energy: -241.029 Base-Backbone interact. energy: 0.049 local terms energy: -278.005115 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -59.127 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -72.761 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: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -770.412186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.412186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.412186 (E_RNA) where: Base-Base interactions energy: -512.762 where: short stacking energy: -223.633 Base-Backbone interact. energy: -2.266 local terms energy: -255.383857 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -40.728 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: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -663.530143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.530143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.530143 (E_RNA) where: Base-Base interactions energy: -449.363 where: short stacking energy: -187.665 Base-Backbone interact. energy: 0.821 local terms energy: -214.987589 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -636.217745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.217745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.217745 (E_RNA) where: Base-Base interactions energy: -434.572 where: short stacking energy: -194.965 Base-Backbone interact. energy: -1.722 local terms energy: -199.924113 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -461.854271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.854271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.854271 (E_RNA) where: Base-Base interactions energy: -299.490 where: short stacking energy: -143.669 Base-Backbone interact. energy: 4.560 local terms energy: -166.923993 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -300.088495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.088495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.088495 (E_RNA) where: Base-Base interactions energy: -149.204 where: short stacking energy: -84.424 Base-Backbone interact. energy: 0.391 local terms energy: -151.275254 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: 8.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1005.933215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.933215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.933215 (E_RNA) where: Base-Base interactions energy: -711.429 where: short stacking energy: -271.727 Base-Backbone interact. energy: 2.041 local terms energy: -296.545321 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -48.200 tors. eta vs tors. theta energy: -72.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -938.263008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.263008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.263008 (E_RNA) where: Base-Base interactions energy: -656.935 where: short stacking energy: -295.099 Base-Backbone interact. energy: -0.697 local terms energy: -280.630612 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -75.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -898.527159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.527159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.527159 (E_RNA) where: Base-Base interactions energy: -600.199 where: short stacking energy: -272.749 Base-Backbone interact. energy: -1.064 local terms energy: -297.264442 where: bonds (distance) C4'-P energy: -58.630 bonds (distance) P-C4' energy: -60.878 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -84.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -853.727842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.727842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.727842 (E_RNA) where: Base-Base interactions energy: -584.307 where: short stacking energy: -232.230 Base-Backbone interact. energy: -0.753 local terms energy: -268.667516 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -62.687 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -787.457793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.457793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.457793 (E_RNA) where: Base-Base interactions energy: -522.337 where: short stacking energy: -238.269 Base-Backbone interact. energy: -1.532 local terms energy: -263.588846 where: bonds (distance) C4'-P energy: -55.457 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -68.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -763.731497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.731497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.731497 (E_RNA) where: Base-Base interactions energy: -534.678 where: short stacking energy: -208.835 Base-Backbone interact. energy: -1.271 local terms energy: -227.782007 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -677.045024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.045024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.045024 (E_RNA) where: Base-Base interactions energy: -464.348 where: short stacking energy: -204.084 Base-Backbone interact. energy: -2.395 local terms energy: -210.301666 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -46.122 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: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -633.593003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.593003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.593003 (E_RNA) where: Base-Base interactions energy: -423.418 where: short stacking energy: -200.024 Base-Backbone interact. energy: -0.119 local terms energy: -210.056282 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -42.392 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: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -524.661025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.661025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.661025 (E_RNA) where: Base-Base interactions energy: -348.718 where: short stacking energy: -141.431 Base-Backbone interact. energy: -1.543 local terms energy: -174.399448 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -302.887358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.887358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.887358 (E_RNA) where: Base-Base interactions energy: -132.368 where: short stacking energy: -80.839 Base-Backbone interact. energy: 4.277 local terms energy: -174.796261 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -995.809059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.809059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.809059 (E_RNA) where: Base-Base interactions energy: -705.440 where: short stacking energy: -275.472 Base-Backbone interact. energy: 0.184 local terms energy: -290.553281 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -63.264 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -46.893 tors. eta vs tors. theta energy: -74.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -945.720604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.720604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.720604 (E_RNA) where: Base-Base interactions energy: -659.930 where: short stacking energy: -275.914 Base-Backbone interact. energy: -2.275 local terms energy: -283.514963 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -54.207 flat angles C4'-P-C4' energy: -62.504 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -76.034 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -885.855278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.855278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.855278 (E_RNA) where: Base-Base interactions energy: -608.175 where: short stacking energy: -267.457 Base-Backbone interact. energy: 0.703 local terms energy: -278.383853 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -77.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -853.825317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.825317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.825317 (E_RNA) where: Base-Base interactions energy: -589.875 where: short stacking energy: -242.383 Base-Backbone interact. energy: -2.743 local terms energy: -261.207679 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -68.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -793.168404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.168404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.168404 (E_RNA) where: Base-Base interactions energy: -532.270 where: short stacking energy: -227.003 Base-Backbone interact. energy: -1.351 local terms energy: -259.547737 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -57.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -759.734625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.734625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.734625 (E_RNA) where: Base-Base interactions energy: -492.222 where: short stacking energy: -227.591 Base-Backbone interact. energy: -1.605 local terms energy: -265.908202 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -71.238 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: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -682.561818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.561818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.561818 (E_RNA) where: Base-Base interactions energy: -444.630 where: short stacking energy: -200.236 Base-Backbone interact. energy: 1.114 local terms energy: -239.046249 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -56.331 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: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -658.168249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.168249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.168249 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -197.141 Base-Backbone interact. energy: -1.366 local terms energy: -221.383457 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -25.887 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: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -521.362416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.362416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.362416 (E_RNA) where: Base-Base interactions energy: -336.679 where: short stacking energy: -144.340 Base-Backbone interact. energy: -3.125 local terms energy: -181.557885 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -18.569 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: 86 Temperature: 1.350000 Total energy: -298.877238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.877238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.877238 (E_RNA) where: Base-Base interactions energy: -118.687 where: short stacking energy: -81.806 Base-Backbone interact. energy: 2.182 local terms energy: -182.372435 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1021.142106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.142106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.142106 (E_RNA) where: Base-Base interactions energy: -727.662 where: short stacking energy: -286.464 Base-Backbone interact. energy: -1.782 local terms energy: -291.697545 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -60.403 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -86.207 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -963.490344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.490344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.490344 (E_RNA) where: Base-Base interactions energy: -667.243 where: short stacking energy: -285.404 Base-Backbone interact. energy: 0.048 local terms energy: -296.294564 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -65.863 flat angles P-C4'-P energy: -44.813 tors. eta vs tors. theta energy: -80.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -878.262210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.262210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.262210 (E_RNA) where: Base-Base interactions energy: -604.970 where: short stacking energy: -252.167 Base-Backbone interact. energy: -0.888 local terms energy: -272.404673 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -63.012 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -77.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -833.456562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.456562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.456562 (E_RNA) where: Base-Base interactions energy: -558.763 where: short stacking energy: -239.426 Base-Backbone interact. energy: -0.929 local terms energy: -273.765029 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -62.905 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -801.557559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.557559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.557559 (E_RNA) where: Base-Base interactions energy: -555.464 where: short stacking energy: -222.463 Base-Backbone interact. energy: -1.305 local terms energy: -244.788732 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -56.712 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -722.532964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.532964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.532964 (E_RNA) where: Base-Base interactions energy: -472.232 where: short stacking energy: -215.376 Base-Backbone interact. energy: -0.751 local terms energy: -249.549344 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -57.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -671.736708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.736708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.736708 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -210.299 Base-Backbone interact. energy: 1.718 local terms energy: -238.877013 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -38.609 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: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -654.637579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.637579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.637579 (E_RNA) where: Base-Base interactions energy: -418.376 where: short stacking energy: -195.641 Base-Backbone interact. energy: -0.237 local terms energy: -236.024167 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -517.434511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.434511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.434511 (E_RNA) where: Base-Base interactions energy: -349.577 where: short stacking energy: -149.079 Base-Backbone interact. energy: -1.449 local terms energy: -166.408588 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -283.498460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.498460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.498460 (E_RNA) where: Base-Base interactions energy: -146.535 where: short stacking energy: -92.201 Base-Backbone interact. energy: 1.169 local terms energy: -138.132753 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: 5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1017.541105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.541105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.541105 (E_RNA) where: Base-Base interactions energy: -721.274 where: short stacking energy: -271.637 Base-Backbone interact. energy: -0.933 local terms energy: -295.334052 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -63.818 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -79.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -928.515075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.515075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.515075 (E_RNA) where: Base-Base interactions energy: -650.965 where: short stacking energy: -274.169 Base-Backbone interact. energy: -1.406 local terms energy: -276.143587 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -74.004 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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -877.629684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.629684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.629684 (E_RNA) where: Base-Base interactions energy: -606.758 where: short stacking energy: -264.600 Base-Backbone interact. energy: -1.211 local terms energy: -269.660857 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -77.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -822.791620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.791620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.791620 (E_RNA) where: Base-Base interactions energy: -542.277 where: short stacking energy: -230.281 Base-Backbone interact. energy: -1.682 local terms energy: -278.832286 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -64.406 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -71.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -832.156308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.156308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.156308 (E_RNA) where: Base-Base interactions energy: -572.008 where: short stacking energy: -231.187 Base-Backbone interact. energy: -1.539 local terms energy: -258.609342 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -55.758 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -719.516780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.516780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.516780 (E_RNA) where: Base-Base interactions energy: -472.257 where: short stacking energy: -210.987 Base-Backbone interact. energy: -0.252 local terms energy: -247.007979 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -707.526614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.526614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.526614 (E_RNA) where: Base-Base interactions energy: -484.643 where: short stacking energy: -208.817 Base-Backbone interact. energy: 0.196 local terms energy: -223.079607 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -53.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -645.004951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.004951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.004951 (E_RNA) where: Base-Base interactions energy: -414.486 where: short stacking energy: -197.029 Base-Backbone interact. energy: -0.881 local terms energy: -229.638354 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -42.733 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: 88 Temperature: 1.300000 Total energy: -471.852111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.852111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.852111 (E_RNA) where: Base-Base interactions energy: -292.033 where: short stacking energy: -137.912 Base-Backbone interact. energy: 0.621 local terms energy: -180.439604 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -275.567490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.567490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.567490 (E_RNA) where: Base-Base interactions energy: -128.127 where: short stacking energy: -76.110 Base-Backbone interact. energy: -0.563 local terms energy: -146.876983 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1011.875408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.875408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.875408 (E_RNA) where: Base-Base interactions energy: -709.530 where: short stacking energy: -282.434 Base-Backbone interact. energy: -0.916 local terms energy: -301.429196 where: bonds (distance) C4'-P energy: -58.092 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -86.405 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -887.257422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.257422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.257422 (E_RNA) where: Base-Base interactions energy: -600.255 where: short stacking energy: -264.473 Base-Backbone interact. energy: -1.345 local terms energy: -285.657315 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -66.945 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -80.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -909.053601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.053601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.053601 (E_RNA) where: Base-Base interactions energy: -649.138 where: short stacking energy: -278.103 Base-Backbone interact. energy: -1.409 local terms energy: -258.507010 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -62.325 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -67.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -844.352396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.352396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.352396 (E_RNA) where: Base-Base interactions energy: -568.753 where: short stacking energy: -253.134 Base-Backbone interact. energy: -1.350 local terms energy: -274.249105 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -59.641 flat angles C4'-P-C4' energy: -62.367 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -64.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -799.824130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.824130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.824130 (E_RNA) where: Base-Base interactions energy: -536.210 where: short stacking energy: -225.750 Base-Backbone interact. energy: -0.749 local terms energy: -262.865025 where: bonds (distance) C4'-P energy: -55.310 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -59.394 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -58.257 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: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -768.573686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.573686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.573686 (E_RNA) where: Base-Base interactions energy: -513.174 where: short stacking energy: -218.413 Base-Backbone interact. energy: -1.267 local terms energy: -254.132440 where: bonds (distance) C4'-P energy: -57.759 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -57.191 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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -711.751921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.751921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.751921 (E_RNA) where: Base-Base interactions energy: -462.976 where: short stacking energy: -215.218 Base-Backbone interact. energy: -0.438 local terms energy: -248.337732 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -649.009360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.009360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.009360 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -185.013 Base-Backbone interact. energy: 1.297 local terms energy: -223.906390 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -42.975 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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -501.441912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.441912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.441912 (E_RNA) where: Base-Base interactions energy: -322.208 where: short stacking energy: -147.671 Base-Backbone interact. energy: -1.079 local terms energy: -178.154618 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -234.234248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.234248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.234248 (E_RNA) where: Base-Base interactions energy: -90.443 where: short stacking energy: -73.165 Base-Backbone interact. energy: -1.667 local terms energy: -142.123812 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: 17.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1012.220063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.220063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.220063 (E_RNA) where: Base-Base interactions energy: -714.887 where: short stacking energy: -301.785 Base-Backbone interact. energy: 0.837 local terms energy: -298.170365 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -87.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -906.553799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.553799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.553799 (E_RNA) where: Base-Base interactions energy: -619.426 where: short stacking energy: -273.718 Base-Backbone interact. energy: -2.159 local terms energy: -284.969184 where: bonds (distance) C4'-P energy: -54.571 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -61.984 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -79.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -890.324177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.324177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.324177 (E_RNA) where: Base-Base interactions energy: -616.050 where: short stacking energy: -261.606 Base-Backbone interact. energy: -1.519 local terms energy: -272.755692 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -69.545 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: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -831.548465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.548465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.548465 (E_RNA) where: Base-Base interactions energy: -555.455 where: short stacking energy: -224.131 Base-Backbone interact. energy: -1.010 local terms energy: -275.083907 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -43.149 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -826.454064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.454064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.454064 (E_RNA) where: Base-Base interactions energy: -575.014 where: short stacking energy: -238.229 Base-Backbone interact. energy: -0.674 local terms energy: -250.766433 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -59.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -785.437551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.437551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.437551 (E_RNA) where: Base-Base interactions energy: -542.405 where: short stacking energy: -230.729 Base-Backbone interact. energy: -2.015 local terms energy: -241.017536 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -66.696 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -719.864507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.864507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.864507 (E_RNA) where: Base-Base interactions energy: -479.835 where: short stacking energy: -223.274 Base-Backbone interact. energy: -1.589 local terms energy: -238.441125 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -56.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -625.382137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.382137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.382137 (E_RNA) where: Base-Base interactions energy: -406.897 where: short stacking energy: -179.288 Base-Backbone interact. energy: 1.323 local terms energy: -219.808087 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -45.936 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -498.038714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.038714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.038714 (E_RNA) where: Base-Base interactions energy: -303.324 where: short stacking energy: -140.540 Base-Backbone interact. energy: -1.683 local terms energy: -193.031730 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -257.731295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.731295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.731295 (E_RNA) where: Base-Base interactions energy: -112.834 where: short stacking energy: -95.744 Base-Backbone interact. energy: -0.412 local terms energy: -144.485427 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: 1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1029.132454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.132454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.132454 (E_RNA) where: Base-Base interactions energy: -719.700 where: short stacking energy: -295.453 Base-Backbone interact. energy: 0.401 local terms energy: -309.834220 where: bonds (distance) C4'-P energy: -62.531 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -62.783 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -90.761 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: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -911.012969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.012969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.012969 (E_RNA) where: Base-Base interactions energy: -624.213 where: short stacking energy: -272.366 Base-Backbone interact. energy: -0.671 local terms energy: -286.129384 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -61.447 flat angles C4'-P-C4' energy: -60.203 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -84.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -899.122696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.122696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.122696 (E_RNA) where: Base-Base interactions energy: -615.463 where: short stacking energy: -262.867 Base-Backbone interact. energy: -3.417 local terms energy: -280.243438 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -64.630 flat angles C4'-P-C4' energy: -61.191 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -64.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -916.188650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.188650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.188650 (E_RNA) where: Base-Base interactions energy: -638.482 where: short stacking energy: -262.726 Base-Backbone interact. energy: -0.877 local terms energy: -276.829820 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -65.098 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -70.710 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: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -845.926922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.926922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.926922 (E_RNA) where: Base-Base interactions energy: -589.559 where: short stacking energy: -246.218 Base-Backbone interact. energy: -0.299 local terms energy: -256.069436 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -64.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -735.934084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.934084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.934084 (E_RNA) where: Base-Base interactions energy: -469.788 where: short stacking energy: -211.853 Base-Backbone interact. energy: -2.321 local terms energy: -263.824983 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -61.813 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -63.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -751.369042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.369042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.369042 (E_RNA) where: Base-Base interactions energy: -532.600 where: short stacking energy: -213.346 Base-Backbone interact. energy: 1.028 local terms energy: -219.796965 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -19.056 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: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -634.321320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.321320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.321320 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -195.356 Base-Backbone interact. energy: -1.078 local terms energy: -212.135027 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -521.933443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.933443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.933443 (E_RNA) where: Base-Base interactions energy: -320.050 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.992 local terms energy: -200.891708 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -252.486410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.486410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.486410 (E_RNA) where: Base-Base interactions energy: -95.609 where: short stacking energy: -72.269 Base-Backbone interact. energy: -0.770 local terms energy: -156.106916 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -26.798 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: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1021.650173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.650173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.650173 (E_RNA) where: Base-Base interactions energy: -718.704 where: short stacking energy: -290.181 Base-Backbone interact. energy: -3.126 local terms energy: -299.820633 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -58.564 flat angles C4'-P-C4' energy: -65.637 flat angles P-C4'-P energy: -43.514 tors. eta vs tors. theta energy: -85.567 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -910.176432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.176432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.176432 (E_RNA) where: Base-Base interactions energy: -619.988 where: short stacking energy: -266.176 Base-Backbone interact. energy: -2.958 local terms energy: -287.230941 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -60.687 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -79.272 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -912.350982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.350982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.350982 (E_RNA) where: Base-Base interactions energy: -639.482 where: short stacking energy: -262.187 Base-Backbone interact. energy: -0.673 local terms energy: -272.195749 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -75.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -871.547433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.547433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.547433 (E_RNA) where: Base-Base interactions energy: -598.791 where: short stacking energy: -251.902 Base-Backbone interact. energy: -1.713 local terms energy: -271.043794 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -62.167 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -69.767 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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -862.789870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.789870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.789870 (E_RNA) where: Base-Base interactions energy: -604.624 where: short stacking energy: -251.295 Base-Backbone interact. energy: -1.055 local terms energy: -257.110477 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -735.990151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.990151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.990151 (E_RNA) where: Base-Base interactions energy: -496.826 where: short stacking energy: -228.091 Base-Backbone interact. energy: -2.319 local terms energy: -236.845174 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -64.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -741.449075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.449075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.449075 (E_RNA) where: Base-Base interactions energy: -495.189 where: short stacking energy: -206.312 Base-Backbone interact. energy: -1.275 local terms energy: -244.985087 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -623.050731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.050731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.050731 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -182.477 Base-Backbone interact. energy: -1.761 local terms energy: -208.573230 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -569.851797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.851797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.851797 (E_RNA) where: Base-Base interactions energy: -367.699 where: short stacking energy: -165.279 Base-Backbone interact. energy: -1.138 local terms energy: -201.014433 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -28.221 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: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -223.692833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.692833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.692833 (E_RNA) where: Base-Base interactions energy: -83.885 where: short stacking energy: -78.020 Base-Backbone interact. energy: -0.297 local terms energy: -139.510758 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: 5.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1021.274606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.274606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.274606 (E_RNA) where: Base-Base interactions energy: -720.548 where: short stacking energy: -287.475 Base-Backbone interact. energy: -1.577 local terms energy: -299.149297 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -58.545 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -48.748 tors. eta vs tors. theta energy: -87.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -924.796644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.796644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.796644 (E_RNA) where: Base-Base interactions energy: -635.920 where: short stacking energy: -272.949 Base-Backbone interact. energy: -1.687 local terms energy: -287.189568 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -85.117 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: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -927.599129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.599129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.599129 (E_RNA) where: Base-Base interactions energy: -651.672 where: short stacking energy: -271.767 Base-Backbone interact. energy: -0.307 local terms energy: -275.620040 where: bonds (distance) C4'-P energy: -62.962 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -72.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -895.802464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.802464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.802464 (E_RNA) where: Base-Base interactions energy: -620.666 where: short stacking energy: -254.323 Base-Backbone interact. energy: -0.742 local terms energy: -274.394357 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -69.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -846.742104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.742104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.742104 (E_RNA) where: Base-Base interactions energy: -581.083 where: short stacking energy: -234.687 Base-Backbone interact. energy: -1.423 local terms energy: -264.236931 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -57.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -744.871892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.871892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.871892 (E_RNA) where: Base-Base interactions energy: -507.511 where: short stacking energy: -215.501 Base-Backbone interact. energy: -0.072 local terms energy: -237.288029 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -728.631882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.631882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.631882 (E_RNA) where: Base-Base interactions energy: -485.304 where: short stacking energy: -227.947 Base-Backbone interact. energy: -0.904 local terms energy: -242.423848 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -64.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -599.156485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.156485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.156485 (E_RNA) where: Base-Base interactions energy: -387.159 where: short stacking energy: -176.983 Base-Backbone interact. energy: -0.705 local terms energy: -211.292763 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -530.110090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.110090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.110090 (E_RNA) where: Base-Base interactions energy: -329.315 where: short stacking energy: -157.309 Base-Backbone interact. energy: 0.357 local terms energy: -201.153017 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -26.413 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: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -309.090306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.090306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.090306 (E_RNA) where: Base-Base interactions energy: -147.615 where: short stacking energy: -81.090 Base-Backbone interact. energy: -1.927 local terms energy: -159.548209 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -31.005 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: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1008.115648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.115648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.115648 (E_RNA) where: Base-Base interactions energy: -712.443 where: short stacking energy: -277.399 Base-Backbone interact. energy: -2.266 local terms energy: -293.406634 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -77.362 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -941.965173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.965173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.965173 (E_RNA) where: Base-Base interactions energy: -634.515 where: short stacking energy: -279.058 Base-Backbone interact. energy: -2.202 local terms energy: -305.248575 where: bonds (distance) C4'-P energy: -57.876 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -62.145 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -88.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -924.491410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.491410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.491410 (E_RNA) where: Base-Base interactions energy: -629.752 where: short stacking energy: -259.420 Base-Backbone interact. energy: -0.286 local terms energy: -294.453767 where: bonds (distance) C4'-P energy: -59.281 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -75.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -868.994288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.994288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.994288 (E_RNA) where: Base-Base interactions energy: -589.701 where: short stacking energy: -248.476 Base-Backbone interact. energy: -0.653 local terms energy: -278.639989 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -65.978 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -70.860 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: 94 Temperature: 1.100000 Total energy: -824.170363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.170363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.170363 (E_RNA) where: Base-Base interactions energy: -565.706 where: short stacking energy: -234.649 Base-Backbone interact. energy: -1.364 local terms energy: -257.099875 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -55.341 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -52.933 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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -765.307195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.307195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.307195 (E_RNA) where: Base-Base interactions energy: -519.396 where: short stacking energy: -201.221 Base-Backbone interact. energy: -1.291 local terms energy: -244.620808 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -44.020 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: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -705.674267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.674267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.674267 (E_RNA) where: Base-Base interactions energy: -470.310 where: short stacking energy: -204.613 Base-Backbone interact. energy: -0.498 local terms energy: -234.866193 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -54.250 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: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -631.741285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.741285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.741285 (E_RNA) where: Base-Base interactions energy: -426.715 where: short stacking energy: -203.321 Base-Backbone interact. energy: -0.339 local terms energy: -204.687600 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.282 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -576.262197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.262197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.262197 (E_RNA) where: Base-Base interactions energy: -369.694 where: short stacking energy: -175.466 Base-Backbone interact. energy: -0.630 local terms energy: -205.937642 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -263.339314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.339314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.339314 (E_RNA) where: Base-Base interactions energy: -127.805 where: short stacking energy: -75.314 Base-Backbone interact. energy: -0.966 local terms energy: -134.567990 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: 9.595 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: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1009.141678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.141678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.141678 (E_RNA) where: Base-Base interactions energy: -720.996 where: short stacking energy: -271.801 Base-Backbone interact. energy: -0.840 local terms energy: -287.306004 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -75.109 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: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -944.525967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.525967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.525967 (E_RNA) where: Base-Base interactions energy: -651.019 where: short stacking energy: -281.161 Base-Backbone interact. energy: -0.664 local terms energy: -292.843032 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -69.237 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -87.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -907.862748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.862748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.862748 (E_RNA) where: Base-Base interactions energy: -630.649 where: short stacking energy: -269.149 Base-Backbone interact. energy: -0.501 local terms energy: -276.712955 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -70.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -862.546578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.546578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.546578 (E_RNA) where: Base-Base interactions energy: -594.016 where: short stacking energy: -250.383 Base-Backbone interact. energy: -0.126 local terms energy: -268.405162 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -68.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -820.325148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.325148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.325148 (E_RNA) where: Base-Base interactions energy: -574.086 where: short stacking energy: -225.808 Base-Backbone interact. energy: -0.007 local terms energy: -246.232512 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -57.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -711.705972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.705972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.705972 (E_RNA) where: Base-Base interactions energy: -489.938 where: short stacking energy: -204.991 Base-Backbone interact. energy: -2.033 local terms energy: -219.735102 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -740.123261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.123261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.123261 (E_RNA) where: Base-Base interactions energy: -495.646 where: short stacking energy: -245.213 Base-Backbone interact. energy: -1.662 local terms energy: -242.815084 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -66.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -582.105533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.105533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.105533 (E_RNA) where: Base-Base interactions energy: -363.416 where: short stacking energy: -172.339 Base-Backbone interact. energy: -2.564 local terms energy: -216.125295 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -539.302462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.302462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.302462 (E_RNA) where: Base-Base interactions energy: -345.356 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.426 local terms energy: -193.520163 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -248.800895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.800895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.800895 (E_RNA) where: Base-Base interactions energy: -112.431 where: short stacking energy: -71.531 Base-Backbone interact. energy: -0.977 local terms energy: -135.392989 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: 9.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1003.755086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.755086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.755086 (E_RNA) where: Base-Base interactions energy: -696.174 where: short stacking energy: -283.805 Base-Backbone interact. energy: -1.232 local terms energy: -306.348180 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -68.913 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -77.603 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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -943.004280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.004280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.004280 (E_RNA) where: Base-Base interactions energy: -642.495 where: short stacking energy: -272.556 Base-Backbone interact. energy: -0.802 local terms energy: -299.706947 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -62.825 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -85.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -933.487862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.487862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.487862 (E_RNA) where: Base-Base interactions energy: -643.131 where: short stacking energy: -266.577 Base-Backbone interact. energy: -1.506 local terms energy: -288.851253 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -60.436 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -73.139 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: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -868.416378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.416378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.416378 (E_RNA) where: Base-Base interactions energy: -590.642 where: short stacking energy: -257.905 Base-Backbone interact. energy: -0.491 local terms energy: -277.283887 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -78.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -806.957389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.957389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.957389 (E_RNA) where: Base-Base interactions energy: -556.227 where: short stacking energy: -238.508 Base-Backbone interact. energy: 0.737 local terms energy: -251.467455 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -59.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -725.558140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.558140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.558140 (E_RNA) where: Base-Base interactions energy: -502.861 where: short stacking energy: -192.206 Base-Backbone interact. energy: -2.418 local terms energy: -220.278654 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -726.159386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.159386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.159386 (E_RNA) where: Base-Base interactions energy: -468.939 where: short stacking energy: -214.224 Base-Backbone interact. energy: -1.892 local terms energy: -255.328116 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -65.406 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: 96 Temperature: 1.250000 Total energy: -599.202092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.202092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.202092 (E_RNA) where: Base-Base interactions energy: -366.868 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.540 local terms energy: -231.793647 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -535.562803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.562803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.562803 (E_RNA) where: Base-Base interactions energy: -352.151 where: short stacking energy: -156.779 Base-Backbone interact. energy: 0.626 local terms energy: -184.036868 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -258.088949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.088949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.088949 (E_RNA) where: Base-Base interactions energy: -113.137 where: short stacking energy: -92.515 Base-Backbone interact. energy: 0.923 local terms energy: -145.875094 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: 1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1020.039987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.039987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.039987 (E_RNA) where: Base-Base interactions energy: -712.182 where: short stacking energy: -297.066 Base-Backbone interact. energy: -1.104 local terms energy: -306.753956 where: bonds (distance) C4'-P energy: -65.231 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -81.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -960.086353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.086353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.086353 (E_RNA) where: Base-Base interactions energy: -687.561 where: short stacking energy: -286.565 Base-Backbone interact. energy: -0.408 local terms energy: -272.117952 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -77.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -902.060057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.060057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.060057 (E_RNA) where: Base-Base interactions energy: -617.823 where: short stacking energy: -271.169 Base-Backbone interact. energy: -2.473 local terms energy: -281.764535 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -79.705 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: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -869.229717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.229717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.229717 (E_RNA) where: Base-Base interactions energy: -592.908 where: short stacking energy: -244.296 Base-Backbone interact. energy: -0.525 local terms energy: -275.796259 where: bonds (distance) C4'-P energy: -63.126 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -70.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -834.704884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.704884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.704884 (E_RNA) where: Base-Base interactions energy: -576.137 where: short stacking energy: -244.850 Base-Backbone interact. energy: 0.575 local terms energy: -259.143367 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -58.586 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -61.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -735.121447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.121447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.121447 (E_RNA) where: Base-Base interactions energy: -481.690 where: short stacking energy: -209.470 Base-Backbone interact. energy: -2.431 local terms energy: -250.999654 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -707.017247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.017247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.017247 (E_RNA) where: Base-Base interactions energy: -475.235 where: short stacking energy: -215.583 Base-Backbone interact. energy: 2.431 local terms energy: -234.213163 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -59.108 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -56.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -579.122708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.122708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.122708 (E_RNA) where: Base-Base interactions energy: -355.448 where: short stacking energy: -172.878 Base-Backbone interact. energy: -3.326 local terms energy: -220.348556 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -44.290 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -575.128502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.128502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.128502 (E_RNA) where: Base-Base interactions energy: -386.914 where: short stacking energy: -173.502 Base-Backbone interact. energy: 0.386 local terms energy: -188.601214 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -265.328556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.328556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.328556 (E_RNA) where: Base-Base interactions energy: -132.859 where: short stacking energy: -80.336 Base-Backbone interact. energy: -0.806 local terms energy: -131.663718 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: 11.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1008.567248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.567248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.567248 (E_RNA) where: Base-Base interactions energy: -712.996 where: short stacking energy: -281.642 Base-Backbone interact. energy: -1.397 local terms energy: -294.174558 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -86.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -955.771263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.771263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.771263 (E_RNA) where: Base-Base interactions energy: -666.264 where: short stacking energy: -277.415 Base-Backbone interact. energy: -0.675 local terms energy: -288.832355 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -58.732 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -78.148 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: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -914.683587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.683587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.683587 (E_RNA) where: Base-Base interactions energy: -611.156 where: short stacking energy: -270.725 Base-Backbone interact. energy: -0.296 local terms energy: -303.231737 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -71.215 flat angles P-C4'-P energy: -46.278 tors. eta vs tors. theta energy: -74.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -850.662424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.662424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.662424 (E_RNA) where: Base-Base interactions energy: -575.085 where: short stacking energy: -268.335 Base-Backbone interact. energy: -0.585 local terms energy: -274.992493 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -64.384 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -84.826 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: 98 Temperature: 1.100000 Total energy: -807.407044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.407044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.407044 (E_RNA) where: Base-Base interactions energy: -544.984 where: short stacking energy: -246.419 Base-Backbone interact. energy: -0.543 local terms energy: -261.880009 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -66.183 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: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -757.642234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.642234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.642234 (E_RNA) where: Base-Base interactions energy: -515.014 where: short stacking energy: -233.024 Base-Backbone interact. energy: 4.389 local terms energy: -247.017923 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -60.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -716.827048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.827048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.827048 (E_RNA) where: Base-Base interactions energy: -487.339 where: short stacking energy: -235.367 Base-Backbone interact. energy: -2.860 local terms energy: -226.628625 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -61.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -581.963154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.963154 (E_RNA) where: Base-Base interactions energy: -362.743 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.783 local terms energy: -218.436990 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -28.919 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -616.175819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.175819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.175819 (E_RNA) where: Base-Base interactions energy: -401.921 where: short stacking energy: -173.639 Base-Backbone interact. energy: 1.596 local terms energy: -215.851212 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -38.324 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: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -312.756834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.756834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.756834 (E_RNA) where: Base-Base interactions energy: -149.483 where: short stacking energy: -103.200 Base-Backbone interact. energy: -1.864 local terms energy: -161.409607 where: bonds (distance) C4'-P energy: -55.405 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: 3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1015.584666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.584666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.584666 (E_RNA) where: Base-Base interactions energy: -710.648 where: short stacking energy: -293.448 Base-Backbone interact. energy: -0.328 local terms energy: -304.608511 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -60.874 flat angles C4'-P-C4' energy: -69.639 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -87.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -986.843319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.843319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.843319 (E_RNA) where: Base-Base interactions energy: -698.545 where: short stacking energy: -283.536 Base-Backbone interact. energy: -1.581 local terms energy: -286.717058 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -58.273 flat angles P-C4'-P energy: -48.816 tors. eta vs tors. theta energy: -78.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -908.489643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.489643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.489643 (E_RNA) where: Base-Base interactions energy: -633.763 where: short stacking energy: -272.745 Base-Backbone interact. energy: -1.615 local terms energy: -273.112373 where: bonds (distance) C4'-P energy: -60.032 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -42.957 tors. eta vs tors. theta energy: -66.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -841.347163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.347163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.347163 (E_RNA) where: Base-Base interactions energy: -567.715 where: short stacking energy: -259.550 Base-Backbone interact. energy: -1.125 local terms energy: -272.507553 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -61.727 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -76.705 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: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -795.178387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.178387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.178387 (E_RNA) where: Base-Base interactions energy: -543.422 where: short stacking energy: -231.315 Base-Backbone interact. energy: -0.889 local terms energy: -250.867020 where: bonds (distance) C4'-P energy: -55.868 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -63.621 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: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -728.783863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.783863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.783863 (E_RNA) where: Base-Base interactions energy: -465.338 where: short stacking energy: -186.826 Base-Backbone interact. energy: -2.564 local terms energy: -260.881592 where: bonds (distance) C4'-P energy: -60.504 bonds (distance) P-C4' energy: -60.163 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -45.324 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: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -720.186512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.186512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.186512 (E_RNA) where: Base-Base interactions energy: -480.717 where: short stacking energy: -228.258 Base-Backbone interact. energy: -2.225 local terms energy: -237.244579 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -37.114 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -655.263529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.263529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.263529 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -195.178 Base-Backbone interact. energy: 0.037 local terms energy: -224.801881 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -52.364 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: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -554.294348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.294348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.294348 (E_RNA) where: Base-Base interactions energy: -347.843 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.378 local terms energy: -206.073509 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -395.452071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.452071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.452071 (E_RNA) where: Base-Base interactions energy: -225.387 where: short stacking energy: -102.788 Base-Backbone interact. energy: 2.269 local terms energy: -172.334594 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1027.411540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.411540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.411540 (E_RNA) where: Base-Base interactions energy: -730.614 where: short stacking energy: -288.911 Base-Backbone interact. energy: -2.838 local terms energy: -293.959306 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -58.298 flat angles C4'-P-C4' energy: -60.228 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -89.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -969.176085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.176085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.176085 (E_RNA) where: Base-Base interactions energy: -669.475 where: short stacking energy: -277.764 Base-Backbone interact. energy: -2.512 local terms energy: -297.188724 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -46.098 tors. eta vs tors. theta energy: -84.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -919.990965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.990965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.990965 (E_RNA) where: Base-Base interactions energy: -636.595 where: short stacking energy: -256.203 Base-Backbone interact. energy: -1.051 local terms energy: -282.345815 where: bonds (distance) C4'-P energy: -57.548 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -63.918 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -64.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -839.823748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.823748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.823748 (E_RNA) where: Base-Base interactions energy: -582.773 where: short stacking energy: -249.573 Base-Backbone interact. energy: 1.321 local terms energy: -258.371936 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -63.372 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: 100 Temperature: 1.100000 Total energy: -853.429658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.429658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.429658 (E_RNA) where: Base-Base interactions energy: -602.244 where: short stacking energy: -265.281 Base-Backbone interact. energy: 0.425 local terms energy: -251.611368 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -72.622 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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -747.387977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.387977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.387977 (E_RNA) where: Base-Base interactions energy: -511.030 where: short stacking energy: -212.342 Base-Backbone interact. energy: -0.851 local terms energy: -235.507159 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -733.597459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.597459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.597459 (E_RNA) where: Base-Base interactions energy: -487.165 where: short stacking energy: -223.293 Base-Backbone interact. energy: -0.449 local terms energy: -245.984170 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -57.502 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -50.118 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -659.811298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.811298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.811298 (E_RNA) where: Base-Base interactions energy: -466.746 where: short stacking energy: -203.617 Base-Backbone interact. energy: 1.073 local terms energy: -194.138398 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -42.602 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: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -532.040336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.040336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.040336 (E_RNA) where: Base-Base interactions energy: -329.391 where: short stacking energy: -147.352 Base-Backbone interact. energy: -0.972 local terms energy: -201.676881 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -29.077 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: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -388.790108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.790108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.790108 (E_RNA) where: Base-Base interactions energy: -225.025 where: short stacking energy: -105.051 Base-Backbone interact. energy: 0.365 local terms energy: -164.129684 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1035.105804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.105804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.105804 (E_RNA) where: Base-Base interactions energy: -716.152 where: short stacking energy: -306.358 Base-Backbone interact. energy: -0.772 local terms energy: -318.181213 where: bonds (distance) C4'-P energy: -62.133 bonds (distance) P-C4' energy: -62.042 flat angles C4'-P-C4' energy: -67.502 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -87.416 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: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -965.716467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.716467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.716467 (E_RNA) where: Base-Base interactions energy: -670.885 where: short stacking energy: -279.211 Base-Backbone interact. energy: -2.517 local terms energy: -292.313972 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -63.831 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -76.551 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: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -932.648237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.648237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.648237 (E_RNA) where: Base-Base interactions energy: -641.710 where: short stacking energy: -257.375 Base-Backbone interact. energy: -0.915 local terms energy: -290.022853 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -60.713 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -71.705 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: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -869.465554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.465554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.465554 (E_RNA) where: Base-Base interactions energy: -595.553 where: short stacking energy: -264.299 Base-Backbone interact. energy: 0.070 local terms energy: -273.982583 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -43.427 tors. eta vs tors. theta energy: -74.983 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: 101 Temperature: 1.100000 Total energy: -821.961325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.961325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.961325 (E_RNA) where: Base-Base interactions energy: -563.357 where: short stacking energy: -238.852 Base-Backbone interact. energy: -0.201 local terms energy: -258.402743 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -55.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -781.941623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.941623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.941623 (E_RNA) where: Base-Base interactions energy: -541.987 where: short stacking energy: -219.238 Base-Backbone interact. energy: 2.675 local terms energy: -242.630129 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -58.594 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -698.119495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.119495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.119495 (E_RNA) where: Base-Base interactions energy: -464.856 where: short stacking energy: -220.433 Base-Backbone interact. energy: -1.217 local terms energy: -232.045669 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -54.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -670.570963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.570963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.570963 (E_RNA) where: Base-Base interactions energy: -446.868 where: short stacking energy: -207.419 Base-Backbone interact. energy: -0.290 local terms energy: -223.413354 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -525.566462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.566462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.566462 (E_RNA) where: Base-Base interactions energy: -340.517 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.730 local terms energy: -184.319380 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -21.701 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: 101 Temperature: 1.350000 Total energy: -329.037191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.037191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.037191 (E_RNA) where: Base-Base interactions energy: -150.599 where: short stacking energy: -96.310 Base-Backbone interact. energy: -0.645 local terms energy: -177.793623 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -56.540 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -10.745 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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1017.969125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.969125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.969125 (E_RNA) where: Base-Base interactions energy: -711.016 where: short stacking energy: -301.143 Base-Backbone interact. energy: -1.195 local terms energy: -305.757834 where: bonds (distance) C4'-P energy: -55.733 bonds (distance) P-C4' energy: -57.042 flat angles C4'-P-C4' energy: -66.566 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -86.964 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: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -970.923305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.923305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.923305 (E_RNA) where: Base-Base interactions energy: -682.760 where: short stacking energy: -289.818 Base-Backbone interact. energy: -2.605 local terms energy: -285.558718 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -44.889 tors. eta vs tors. theta energy: -82.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -920.826664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.826664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.826664 (E_RNA) where: Base-Base interactions energy: -644.982 where: short stacking energy: -265.204 Base-Backbone interact. energy: -1.123 local terms energy: -274.721624 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -60.960 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -70.302 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -890.897507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.897507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.897507 (E_RNA) where: Base-Base interactions energy: -611.426 where: short stacking energy: -269.320 Base-Backbone interact. energy: -0.752 local terms energy: -278.719034 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -85.533 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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -840.129434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.129434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.129434 (E_RNA) where: Base-Base interactions energy: -592.665 where: short stacking energy: -239.039 Base-Backbone interact. energy: -0.428 local terms energy: -247.035836 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -57.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -783.541662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.541662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.541662 (E_RNA) where: Base-Base interactions energy: -536.937 where: short stacking energy: -215.044 Base-Backbone interact. energy: -1.255 local terms energy: -245.349522 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -40.382 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: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -678.287311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.287311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.287311 (E_RNA) where: Base-Base interactions energy: -452.405 where: short stacking energy: -205.603 Base-Backbone interact. energy: -0.791 local terms energy: -225.091385 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -631.348494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.348494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.348494 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -196.579 Base-Backbone interact. energy: -0.974 local terms energy: -204.141512 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -536.724986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.724986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.724986 (E_RNA) where: Base-Base interactions energy: -355.846 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.859 local terms energy: -180.019771 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -293.457723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.457723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.457723 (E_RNA) where: Base-Base interactions energy: -122.656 where: short stacking energy: -76.327 Base-Backbone interact. energy: -1.527 local terms energy: -169.274421 where: bonds (distance) C4'-P energy: -60.030 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: 3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1018.594960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.594960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.594960 (E_RNA) where: Base-Base interactions energy: -709.034 where: short stacking energy: -279.814 Base-Backbone interact. energy: -2.556 local terms energy: -307.005073 where: bonds (distance) C4'-P energy: -65.352 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -60.004 flat angles P-C4'-P energy: -45.713 tors. eta vs tors. theta energy: -76.662 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: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -971.613882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.613882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.613882 (E_RNA) where: Base-Base interactions energy: -669.300 where: short stacking energy: -263.107 Base-Backbone interact. energy: -2.007 local terms energy: -300.306738 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -45.892 tors. eta vs tors. theta energy: -81.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -944.180312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.180312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.180312 (E_RNA) where: Base-Base interactions energy: -663.284 where: short stacking energy: -265.748 Base-Backbone interact. energy: -0.729 local terms energy: -280.167494 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -60.651 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -74.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -888.231773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.231773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.231773 (E_RNA) where: Base-Base interactions energy: -615.661 where: short stacking energy: -268.004 Base-Backbone interact. energy: 0.145 local terms energy: -272.716055 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -85.017 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: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -821.330855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.330855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.330855 (E_RNA) where: Base-Base interactions energy: -581.480 where: short stacking energy: -243.496 Base-Backbone interact. energy: -0.998 local terms energy: -238.853293 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -59.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -747.849254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.849254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.849254 (E_RNA) where: Base-Base interactions energy: -526.282 where: short stacking energy: -213.470 Base-Backbone interact. energy: -0.881 local terms energy: -220.686418 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -53.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -692.324534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.324534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.324534 (E_RNA) where: Base-Base interactions energy: -464.944 where: short stacking energy: -224.197 Base-Backbone interact. energy: -1.274 local terms energy: -226.105999 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -63.969 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: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -596.542670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.542670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542670 (E_RNA) where: Base-Base interactions energy: -384.675 where: short stacking energy: -183.383 Base-Backbone interact. energy: 0.150 local terms energy: -212.017117 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -37.782 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: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -607.583685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.583685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.583685 (E_RNA) where: Base-Base interactions energy: -384.726 where: short stacking energy: -181.505 Base-Backbone interact. energy: -0.708 local terms energy: -222.149806 where: bonds (distance) C4'-P energy: -58.299 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -328.633479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.633479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.633479 (E_RNA) where: Base-Base interactions energy: -149.615 where: short stacking energy: -92.148 Base-Backbone interact. energy: -0.040 local terms energy: -178.978354 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1028.481962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.481962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.481962 (E_RNA) where: Base-Base interactions energy: -725.332 where: short stacking energy: -294.310 Base-Backbone interact. energy: 0.353 local terms energy: -303.503231 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -60.845 flat angles C4'-P-C4' energy: -65.472 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -76.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -989.410658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.410658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.410658 (E_RNA) where: Base-Base interactions energy: -700.326 where: short stacking energy: -280.261 Base-Backbone interact. energy: -1.376 local terms energy: -287.708678 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -80.896 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: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -939.697140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.697140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.697140 (E_RNA) where: Base-Base interactions energy: -665.114 where: short stacking energy: -258.400 Base-Backbone interact. energy: -0.870 local terms energy: -273.712955 where: bonds (distance) C4'-P energy: -57.327 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -64.945 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -66.430 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: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -859.720274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.720274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.720274 (E_RNA) where: Base-Base interactions energy: -582.227 where: short stacking energy: -256.181 Base-Backbone interact. energy: 0.695 local terms energy: -278.188314 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -84.902 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: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -844.694381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.694381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.694381 (E_RNA) where: Base-Base interactions energy: -579.731 where: short stacking energy: -245.748 Base-Backbone interact. energy: -0.011 local terms energy: -264.952409 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -60.934 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: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -748.946656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.946656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.946656 (E_RNA) where: Base-Base interactions energy: -499.383 where: short stacking energy: -201.517 Base-Backbone interact. energy: -0.203 local terms energy: -249.360593 where: bonds (distance) C4'-P energy: -58.038 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -47.099 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: 104 Temperature: 1.200000 Total energy: -686.624355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.624355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.624355 (E_RNA) where: Base-Base interactions energy: -452.334 where: short stacking energy: -204.910 Base-Backbone interact. energy: -1.080 local terms energy: -233.211237 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -53.566 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -37.862 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: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -596.346893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.346893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.346893 (E_RNA) where: Base-Base interactions energy: -371.638 where: short stacking energy: -168.360 Base-Backbone interact. energy: 3.833 local terms energy: -228.541452 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -40.403 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: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -584.246906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.246906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.246906 (E_RNA) where: Base-Base interactions energy: -390.891 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.467 local terms energy: -192.888441 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -299.541449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.541449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.541449 (E_RNA) where: Base-Base interactions energy: -151.507 where: short stacking energy: -90.410 Base-Backbone interact. energy: 0.377 local terms energy: -148.412224 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: 4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1039.381805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.381805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.381805 (E_RNA) where: Base-Base interactions energy: -745.936 where: short stacking energy: -278.562 Base-Backbone interact. energy: -0.784 local terms energy: -292.661919 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -43.547 tors. eta vs tors. theta energy: -77.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -977.205894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.205894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.205894 (E_RNA) where: Base-Base interactions energy: -692.645 where: short stacking energy: -261.288 Base-Backbone interact. energy: -0.816 local terms energy: -283.745037 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -61.528 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -77.967 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -950.214369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.214369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.214369 (E_RNA) where: Base-Base interactions energy: -676.739 where: short stacking energy: -257.377 Base-Backbone interact. energy: -2.039 local terms energy: -271.436560 where: bonds (distance) C4'-P energy: -58.551 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -61.202 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -65.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -878.265748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.265748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.265748 (E_RNA) where: Base-Base interactions energy: -609.014 where: short stacking energy: -263.121 Base-Backbone interact. energy: -1.615 local terms energy: -267.637583 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -79.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -868.792185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.792185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.792185 (E_RNA) where: Base-Base interactions energy: -608.908 where: short stacking energy: -234.615 Base-Backbone interact. energy: -0.559 local terms energy: -259.324415 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -61.550 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -56.520 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: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -712.342493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.342493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.342493 (E_RNA) where: Base-Base interactions energy: -477.774 where: short stacking energy: -228.333 Base-Backbone interact. energy: -0.657 local terms energy: -233.911991 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -726.775571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.775571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.775571 (E_RNA) where: Base-Base interactions energy: -494.051 where: short stacking energy: -199.316 Base-Backbone interact. energy: -0.631 local terms energy: -232.092959 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -640.995343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.995343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.995343 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -196.832 Base-Backbone interact. energy: -2.172 local terms energy: -207.360474 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -557.097915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.097915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.097915 (E_RNA) where: Base-Base interactions energy: -348.796 where: short stacking energy: -149.571 Base-Backbone interact. energy: -1.268 local terms energy: -207.033874 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -237.703427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.703427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.703427 (E_RNA) where: Base-Base interactions energy: -84.569 where: short stacking energy: -63.232 Base-Backbone interact. energy: -0.792 local terms energy: -152.342914 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: 7.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -997.097575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.097575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.097575 (E_RNA) where: Base-Base interactions energy: -707.300 where: short stacking energy: -277.072 Base-Backbone interact. energy: -0.710 local terms energy: -289.086800 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -64.647 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -73.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1024.791439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.791439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.791439 (E_RNA) where: Base-Base interactions energy: -731.347 where: short stacking energy: -284.518 Base-Backbone interact. energy: -0.391 local terms energy: -293.053519 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -81.910 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -938.385862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.385862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.385862 (E_RNA) where: Base-Base interactions energy: -679.170 where: short stacking energy: -287.480 Base-Backbone interact. energy: -1.005 local terms energy: -258.210408 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -75.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -864.257114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.257114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.257114 (E_RNA) where: Base-Base interactions energy: -595.402 where: short stacking energy: -250.930 Base-Backbone interact. energy: 0.679 local terms energy: -269.534201 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -73.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -873.980563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.980563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.980563 (E_RNA) where: Base-Base interactions energy: -615.607 where: short stacking energy: -241.173 Base-Backbone interact. energy: -0.276 local terms energy: -258.096911 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -734.166239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.166239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.166239 (E_RNA) where: Base-Base interactions energy: -483.423 where: short stacking energy: -211.568 Base-Backbone interact. energy: 0.732 local terms energy: -251.475527 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -725.566286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.566286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.566286 (E_RNA) where: Base-Base interactions energy: -487.932 where: short stacking energy: -193.803 Base-Backbone interact. energy: -1.079 local terms energy: -236.555034 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -50.203 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: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -647.496127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.496127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.496127 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -192.731 Base-Backbone interact. energy: 0.095 local terms energy: -208.828476 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -544.222348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.222348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.222348 (E_RNA) where: Base-Base interactions energy: -351.410 where: short stacking energy: -160.451 Base-Backbone interact. energy: 1.295 local terms energy: -194.107631 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -247.839872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.839872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.839872 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -81.330 Base-Backbone interact. energy: 1.746 local terms energy: -158.709024 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: 5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1004.544609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.544609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.544609 (E_RNA) where: Base-Base interactions energy: -702.700 where: short stacking energy: -284.454 Base-Backbone interact. energy: -3.656 local terms energy: -298.188661 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -60.136 flat angles C4'-P-C4' energy: -62.991 flat angles P-C4'-P energy: -47.139 tors. eta vs tors. theta energy: -78.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1005.752983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.752983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.752983 (E_RNA) where: Base-Base interactions energy: -735.458 where: short stacking energy: -274.053 Base-Backbone interact. energy: -1.323 local terms energy: -268.971562 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -64.084 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -71.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -951.306940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.306940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.306940 (E_RNA) where: Base-Base interactions energy: -666.231 where: short stacking energy: -277.328 Base-Backbone interact. energy: 1.266 local terms energy: -286.341795 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -75.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -881.889981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.889981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.889981 (E_RNA) where: Base-Base interactions energy: -598.830 where: short stacking energy: -262.702 Base-Backbone interact. energy: -2.238 local terms energy: -280.821767 where: bonds (distance) C4'-P energy: -59.202 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -61.330 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -79.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -833.724576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.724576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.724576 (E_RNA) where: Base-Base interactions energy: -563.151 where: short stacking energy: -246.443 Base-Backbone interact. energy: -0.107 local terms energy: -270.466504 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -51.028 tors. eta vs tors. theta energy: -65.696 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: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -761.169025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.169025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.169025 (E_RNA) where: Base-Base interactions energy: -523.596 where: short stacking energy: -228.182 Base-Backbone interact. energy: -1.451 local terms energy: -236.122431 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -56.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -706.184254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.184254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.184254 (E_RNA) where: Base-Base interactions energy: -471.485 where: short stacking energy: -217.217 Base-Backbone interact. energy: -0.890 local terms energy: -233.810051 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -53.356 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: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -619.817754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.817754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.817754 (E_RNA) where: Base-Base interactions energy: -412.124 where: short stacking energy: -190.609 Base-Backbone interact. energy: -1.416 local terms energy: -206.277683 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -500.930673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.930673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.930673 (E_RNA) where: Base-Base interactions energy: -322.100 where: short stacking energy: -132.786 Base-Backbone interact. energy: -1.387 local terms energy: -177.444095 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -256.382610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.382610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.382610 (E_RNA) where: Base-Base interactions energy: -106.655 where: short stacking energy: -92.516 Base-Backbone interact. energy: -1.875 local terms energy: -147.852226 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -5.069 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: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1009.164329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.164329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.164329 (E_RNA) where: Base-Base interactions energy: -714.564 where: short stacking energy: -279.650 Base-Backbone interact. energy: -0.758 local terms energy: -293.842989 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -63.999 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -75.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -982.499588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.499588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.499588 (E_RNA) where: Base-Base interactions energy: -687.072 where: short stacking energy: -272.466 Base-Backbone interact. energy: -3.032 local terms energy: -292.395289 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -57.040 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -78.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -938.135248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.135248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.135248 (E_RNA) where: Base-Base interactions energy: -649.793 where: short stacking energy: -265.497 Base-Backbone interact. energy: -0.557 local terms energy: -287.785353 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -66.321 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -76.293 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: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -856.147238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.147238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.147238 (E_RNA) where: Base-Base interactions energy: -585.762 where: short stacking energy: -244.475 Base-Backbone interact. energy: -0.673 local terms energy: -269.712320 where: bonds (distance) C4'-P energy: -57.393 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -60.558 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -86.280 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: 108 Temperature: 1.100000 Total energy: -836.286162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.286162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.286162 (E_RNA) where: Base-Base interactions energy: -561.707 where: short stacking energy: -248.641 Base-Backbone interact. energy: -0.787 local terms energy: -273.792541 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -68.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -755.298430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.298430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.298430 (E_RNA) where: Base-Base interactions energy: -528.483 where: short stacking energy: -230.349 Base-Backbone interact. energy: 0.063 local terms energy: -226.878518 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -701.959908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.959908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.959908 (E_RNA) where: Base-Base interactions energy: -458.350 where: short stacking energy: -210.128 Base-Backbone interact. energy: -0.815 local terms energy: -242.794266 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -57.207 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: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -600.241766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.241766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.241766 (E_RNA) where: Base-Base interactions energy: -389.837 where: short stacking energy: -184.712 Base-Backbone interact. energy: -1.626 local terms energy: -208.778758 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -537.938731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.938731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.938731 (E_RNA) where: Base-Base interactions energy: -352.982 where: short stacking energy: -148.095 Base-Backbone interact. energy: -0.874 local terms energy: -184.082952 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -252.316243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.316243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.316243 (E_RNA) where: Base-Base interactions energy: -83.837 where: short stacking energy: -61.256 Base-Backbone interact. energy: 2.387 local terms energy: -170.866288 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -64.218 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: 10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1028.329816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.329816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.329816 (E_RNA) where: Base-Base interactions energy: -722.875 where: short stacking energy: -282.148 Base-Backbone interact. energy: -0.087 local terms energy: -305.368123 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -49.185 tors. eta vs tors. theta energy: -80.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -964.202092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.202092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.202092 (E_RNA) where: Base-Base interactions energy: -664.651 where: short stacking energy: -283.845 Base-Backbone interact. energy: 0.973 local terms energy: -300.523837 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -81.748 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: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -951.904760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.904760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.904760 (E_RNA) where: Base-Base interactions energy: -669.532 where: short stacking energy: -281.355 Base-Backbone interact. energy: -2.795 local terms energy: -279.577486 where: bonds (distance) C4'-P energy: -53.461 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -61.113 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -84.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -844.447659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.447659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.447659 (E_RNA) where: Base-Base interactions energy: -559.491 where: short stacking energy: -245.900 Base-Backbone interact. energy: -0.742 local terms energy: -284.213914 where: bonds (distance) C4'-P energy: -62.391 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -61.028 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -79.570 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: 109 Temperature: 1.100000 Total energy: -808.415857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.415857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.415857 (E_RNA) where: Base-Base interactions energy: -580.067 where: short stacking energy: -232.094 Base-Backbone interact. energy: -1.534 local terms energy: -226.815227 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -54.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -727.978293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.978293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.978293 (E_RNA) where: Base-Base interactions energy: -491.440 where: short stacking energy: -218.564 Base-Backbone interact. energy: -0.576 local terms energy: -235.962248 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -54.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -730.298520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.298520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.298520 (E_RNA) where: Base-Base interactions energy: -519.190 where: short stacking energy: -199.496 Base-Backbone interact. energy: -1.206 local terms energy: -209.902319 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -648.436346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.436346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.436346 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -193.871 Base-Backbone interact. energy: -2.418 local terms energy: -216.440559 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -49.204 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: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -574.411774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.411774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411774 (E_RNA) where: Base-Base interactions energy: -376.005 where: short stacking energy: -176.027 Base-Backbone interact. energy: -1.804 local terms energy: -196.602391 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -249.241170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.241170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.241170 (E_RNA) where: Base-Base interactions energy: -87.076 where: short stacking energy: -74.188 Base-Backbone interact. energy: 0.977 local terms energy: -163.142320 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: 5.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1022.634604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.634604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.634604 (E_RNA) where: Base-Base interactions energy: -724.942 where: short stacking energy: -274.546 Base-Backbone interact. energy: -2.048 local terms energy: -295.644503 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -61.487 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -83.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -964.199743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.199743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.199743 (E_RNA) where: Base-Base interactions energy: -683.470 where: short stacking energy: -268.812 Base-Backbone interact. energy: 0.052 local terms energy: -280.780943 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -58.954 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -938.055452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.055452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.055452 (E_RNA) where: Base-Base interactions energy: -649.933 where: short stacking energy: -259.686 Base-Backbone interact. energy: -1.608 local terms energy: -286.514377 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -73.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -865.811970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.811970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.811970 (E_RNA) where: Base-Base interactions energy: -581.134 where: short stacking energy: -245.493 Base-Backbone interact. energy: -2.213 local terms energy: -282.464973 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -81.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -761.713601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.713601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.713601 (E_RNA) where: Base-Base interactions energy: -516.253 where: short stacking energy: -229.343 Base-Backbone interact. energy: -2.369 local terms energy: -243.091654 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -793.012440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.012440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.012440 (E_RNA) where: Base-Base interactions energy: -553.283 where: short stacking energy: -239.766 Base-Backbone interact. energy: -1.485 local terms energy: -238.244149 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -61.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -719.651103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.651103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.651103 (E_RNA) where: Base-Base interactions energy: -478.860 where: short stacking energy: -214.290 Base-Backbone interact. energy: 0.183 local terms energy: -240.974125 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -653.483047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.483047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.483047 (E_RNA) where: Base-Base interactions energy: -425.391 where: short stacking energy: -198.166 Base-Backbone interact. energy: -0.392 local terms energy: -227.700037 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -52.066 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: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -480.770152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.770152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.770152 (E_RNA) where: Base-Base interactions energy: -290.157 where: short stacking energy: -125.827 Base-Backbone interact. energy: -1.819 local terms energy: -188.793466 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -58.376 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -19.028 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: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -254.388247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.388247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.388247 (E_RNA) where: Base-Base interactions energy: -107.194 where: short stacking energy: -72.482 Base-Backbone interact. energy: 1.022 local terms energy: -148.216128 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: 8.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1036.415982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.415982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.415982 (E_RNA) where: Base-Base interactions energy: -735.582 where: short stacking energy: -305.362 Base-Backbone interact. energy: -2.592 local terms energy: -298.241550 where: bonds (distance) C4'-P energy: -61.630 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -65.486 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -83.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -967.872990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.872990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.872990 (E_RNA) where: Base-Base interactions energy: -685.228 where: short stacking energy: -272.347 Base-Backbone interact. energy: -1.502 local terms energy: -281.142815 where: bonds (distance) C4'-P energy: -54.921 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -71.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -928.222382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.222382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.222382 (E_RNA) where: Base-Base interactions energy: -655.728 where: short stacking energy: -277.680 Base-Backbone interact. energy: -0.599 local terms energy: -271.895491 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -64.858 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -79.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -872.851010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.851010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.851010 (E_RNA) where: Base-Base interactions energy: -608.073 where: short stacking energy: -255.508 Base-Backbone interact. energy: -0.541 local terms energy: -264.237188 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -68.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -751.717040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.717040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.717040 (E_RNA) where: Base-Base interactions energy: -498.659 where: short stacking energy: -226.116 Base-Backbone interact. energy: 2.156 local terms energy: -255.213303 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -59.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -753.881467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.881467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.881467 (E_RNA) where: Base-Base interactions energy: -524.980 where: short stacking energy: -214.205 Base-Backbone interact. energy: -2.918 local terms energy: -225.982930 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -57.503 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -766.190097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.190097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.190097 (E_RNA) where: Base-Base interactions energy: -548.960 where: short stacking energy: -238.959 Base-Backbone interact. energy: -1.001 local terms energy: -216.229820 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -30.075 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: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -655.585196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.585196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.585196 (E_RNA) where: Base-Base interactions energy: -413.943 where: short stacking energy: -194.702 Base-Backbone interact. energy: -1.144 local terms energy: -240.497504 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -507.193506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.193506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.193506 (E_RNA) where: Base-Base interactions energy: -302.713 where: short stacking energy: -145.147 Base-Backbone interact. energy: -0.235 local terms energy: -204.244964 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -255.798986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.798986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.798986 (E_RNA) where: Base-Base interactions energy: -121.112 where: short stacking energy: -91.547 Base-Backbone interact. energy: -0.939 local terms energy: -133.748480 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -7.930 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: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1022.243713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.243713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.243713 (E_RNA) where: Base-Base interactions energy: -714.815 where: short stacking energy: -295.124 Base-Backbone interact. energy: -1.728 local terms energy: -305.701412 where: bonds (distance) C4'-P energy: -62.821 bonds (distance) P-C4' energy: -55.758 flat angles C4'-P-C4' energy: -64.845 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -83.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -961.631669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.631669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.631669 (E_RNA) where: Base-Base interactions energy: -675.717 where: short stacking energy: -286.327 Base-Backbone interact. energy: -1.496 local terms energy: -284.418748 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -74.071 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: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -946.393239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.393239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.393239 (E_RNA) where: Base-Base interactions energy: -652.673 where: short stacking energy: -270.326 Base-Backbone interact. energy: 0.913 local terms energy: -294.632885 where: bonds (distance) C4'-P energy: -56.620 bonds (distance) P-C4' energy: -55.870 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -79.240 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -900.419569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.419569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.419569 (E_RNA) where: Base-Base interactions energy: -618.947 where: short stacking energy: -265.288 Base-Backbone interact. energy: 2.153 local terms energy: -283.625365 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -61.039 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -84.567 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: 112 Temperature: 1.100000 Total energy: -807.230945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.230945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.230945 (E_RNA) where: Base-Base interactions energy: -542.032 where: short stacking energy: -234.427 Base-Backbone interact. energy: -2.399 local terms energy: -262.799995 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -64.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -716.700223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.700223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.700223 (E_RNA) where: Base-Base interactions energy: -482.339 where: short stacking energy: -224.844 Base-Backbone interact. energy: -0.507 local terms energy: -233.853906 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -53.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -773.813293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.813293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.813293 (E_RNA) where: Base-Base interactions energy: -520.637 where: short stacking energy: -217.866 Base-Backbone interact. energy: -0.499 local terms energy: -252.677453 where: bonds (distance) C4'-P energy: -58.190 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -53.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -632.789531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.789531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.789531 (E_RNA) where: Base-Base interactions energy: -408.343 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.593 local terms energy: -223.853069 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -38.398 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: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -485.698119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.698119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.698119 (E_RNA) where: Base-Base interactions energy: -279.157 where: short stacking energy: -133.462 Base-Backbone interact. energy: 0.821 local terms energy: -207.361763 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -59.802 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -12.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -235.353264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.353264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.353264 (E_RNA) where: Base-Base interactions energy: -79.783 where: short stacking energy: -52.925 Base-Backbone interact. energy: -0.543 local terms energy: -155.026837 where: bonds (distance) C4'-P energy: -55.425 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: 6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1029.879277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.879277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.879277 (E_RNA) where: Base-Base interactions energy: -741.584 where: short stacking energy: -292.063 Base-Backbone interact. energy: 0.934 local terms energy: -289.229641 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -64.973 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -81.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -980.647044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.647044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.647044 (E_RNA) where: Base-Base interactions energy: -685.369 where: short stacking energy: -284.989 Base-Backbone interact. energy: -0.611 local terms energy: -294.667182 where: bonds (distance) C4'-P energy: -58.934 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -44.694 tors. eta vs tors. theta energy: -75.308 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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -923.103127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.103127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.103127 (E_RNA) where: Base-Base interactions energy: -642.323 where: short stacking energy: -267.274 Base-Backbone interact. energy: -1.947 local terms energy: -278.833227 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -74.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -865.699721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.699721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.699721 (E_RNA) where: Base-Base interactions energy: -590.501 where: short stacking energy: -258.691 Base-Backbone interact. energy: -1.293 local terms energy: -273.905753 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -79.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -782.610196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.610196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.610196 (E_RNA) where: Base-Base interactions energy: -530.403 where: short stacking energy: -227.306 Base-Backbone interact. energy: -1.233 local terms energy: -250.973407 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -62.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -798.818471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.818471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.818471 (E_RNA) where: Base-Base interactions energy: -551.862 where: short stacking energy: -236.048 Base-Backbone interact. energy: 1.796 local terms energy: -248.752332 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -726.605627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.605627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.605627 (E_RNA) where: Base-Base interactions energy: -476.441 where: short stacking energy: -203.246 Base-Backbone interact. energy: -2.088 local terms energy: -248.077232 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -55.356 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: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -621.306120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.306120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.306120 (E_RNA) where: Base-Base interactions energy: -405.663 where: short stacking energy: -187.045 Base-Backbone interact. energy: -0.051 local terms energy: -215.591761 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -467.774212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.774212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.774212 (E_RNA) where: Base-Base interactions energy: -289.133 where: short stacking energy: -130.191 Base-Backbone interact. energy: 4.139 local terms energy: -182.780178 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -17.256 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: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -274.742415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.742415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.742415 (E_RNA) where: Base-Base interactions energy: -122.030 where: short stacking energy: -74.487 Base-Backbone interact. energy: -0.169 local terms energy: -152.543815 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: 2.684 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: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1020.181266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.181266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.181266 (E_RNA) where: Base-Base interactions energy: -711.987 where: short stacking energy: -287.961 Base-Backbone interact. energy: 0.570 local terms energy: -308.763524 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -83.182 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: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -971.423039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.423039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.423039 (E_RNA) where: Base-Base interactions energy: -694.910 where: short stacking energy: -276.726 Base-Backbone interact. energy: -0.653 local terms energy: -275.860036 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -43.050 tors. eta vs tors. theta energy: -71.954 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: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -944.621978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.621978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.621978 (E_RNA) where: Base-Base interactions energy: -656.514 where: short stacking energy: -269.097 Base-Backbone interact. energy: 0.584 local terms energy: -288.691696 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -63.116 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -75.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -874.598774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.598774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.598774 (E_RNA) where: Base-Base interactions energy: -593.163 where: short stacking energy: -261.744 Base-Backbone interact. energy: 0.687 local terms energy: -282.122717 where: bonds (distance) C4'-P energy: -55.495 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -64.654 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -76.154 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: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -833.369800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.369800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.369800 (E_RNA) where: Base-Base interactions energy: -591.465 where: short stacking energy: -226.060 Base-Backbone interact. energy: -1.753 local terms energy: -240.152082 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -62.140 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: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -817.880149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.880149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.880149 (E_RNA) where: Base-Base interactions energy: -556.629 where: short stacking energy: -240.259 Base-Backbone interact. energy: -1.126 local terms energy: -260.125570 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -56.683 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -62.656 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: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -706.810571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.810571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.810571 (E_RNA) where: Base-Base interactions energy: -482.121 where: short stacking energy: -210.495 Base-Backbone interact. energy: 0.009 local terms energy: -224.699119 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -41.250 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: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -640.177604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.177604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.177604 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -186.123 Base-Backbone interact. energy: -0.703 local terms energy: -209.152836 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -42.622 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: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -510.353942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.353942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.353942 (E_RNA) where: Base-Base interactions energy: -308.743 where: short stacking energy: -153.694 Base-Backbone interact. energy: 0.444 local terms energy: -202.055470 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -34.611 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: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -329.327176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.327176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.327176 (E_RNA) where: Base-Base interactions energy: -158.535 where: short stacking energy: -83.002 Base-Backbone interact. energy: -1.201 local terms energy: -169.591003 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1030.421268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.421268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.421268 (E_RNA) where: Base-Base interactions energy: -737.921 where: short stacking energy: -294.062 Base-Backbone interact. energy: -0.810 local terms energy: -291.690536 where: bonds (distance) C4'-P energy: -56.980 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -61.236 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -83.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -956.173299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.173299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.173299 (E_RNA) where: Base-Base interactions energy: -682.291 where: short stacking energy: -264.276 Base-Backbone interact. energy: 0.002 local terms energy: -273.883683 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -56.578 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -68.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -945.772542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.772542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.772542 (E_RNA) where: Base-Base interactions energy: -677.138 where: short stacking energy: -272.168 Base-Backbone interact. energy: 0.259 local terms energy: -268.893695 where: bonds (distance) C4'-P energy: -58.238 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -69.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -842.253420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.253420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.253420 (E_RNA) where: Base-Base interactions energy: -580.564 where: short stacking energy: -236.274 Base-Backbone interact. energy: -1.120 local terms energy: -260.569150 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -68.249 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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -855.671999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.671999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.671999 (E_RNA) where: Base-Base interactions energy: -576.321 where: short stacking energy: -243.368 Base-Backbone interact. energy: -0.124 local terms energy: -279.227156 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -45.163 tors. eta vs tors. theta energy: -75.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -812.776503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.776503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.776503 (E_RNA) where: Base-Base interactions energy: -558.170 where: short stacking energy: -250.404 Base-Backbone interact. energy: -1.352 local terms energy: -253.254570 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -63.349 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: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -699.396306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.396306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.396306 (E_RNA) where: Base-Base interactions energy: -486.172 where: short stacking energy: -197.543 Base-Backbone interact. energy: 0.796 local terms energy: -214.019651 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -45.714 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: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -652.076249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.076249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.076249 (E_RNA) where: Base-Base interactions energy: -436.762 where: short stacking energy: -194.051 Base-Backbone interact. energy: -0.165 local terms energy: -215.149928 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -45.047 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: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -544.290321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.290321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.290321 (E_RNA) where: Base-Base interactions energy: -362.577 where: short stacking energy: -149.164 Base-Backbone interact. energy: 0.173 local terms energy: -181.886060 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -363.421100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.421100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.421100 (E_RNA) where: Base-Base interactions energy: -198.227 where: short stacking energy: -120.983 Base-Backbone interact. energy: -3.176 local terms energy: -162.017586 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -995.544512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.544512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.544512 (E_RNA) where: Base-Base interactions energy: -690.930 where: short stacking energy: -284.698 Base-Backbone interact. energy: -1.581 local terms energy: -303.033183 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -58.926 flat angles C4'-P-C4' energy: -59.509 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -82.876 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: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1007.051104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.051104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.051104 (E_RNA) where: Base-Base interactions energy: -711.287 where: short stacking energy: -281.230 Base-Backbone interact. energy: -2.110 local terms energy: -293.653591 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -85.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -928.036093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.036093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.036093 (E_RNA) where: Base-Base interactions energy: -639.910 where: short stacking energy: -251.627 Base-Backbone interact. energy: -1.721 local terms energy: -286.404681 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -69.068 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -72.846 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: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -870.954221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.954221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.954221 (E_RNA) where: Base-Base interactions energy: -599.419 where: short stacking energy: -227.468 Base-Backbone interact. energy: 3.274 local terms energy: -274.809404 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -59.605 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: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -860.142684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.142684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.142684 (E_RNA) where: Base-Base interactions energy: -566.379 where: short stacking energy: -250.671 Base-Backbone interact. energy: -0.387 local terms energy: -293.376918 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -61.401 flat angles C4'-P-C4' energy: -68.149 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -80.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -788.775544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.775544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.775544 (E_RNA) where: Base-Base interactions energy: -533.238 where: short stacking energy: -229.609 Base-Backbone interact. energy: -3.505 local terms energy: -252.032205 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -661.788771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.788771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.788771 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -182.887 Base-Backbone interact. energy: -1.348 local terms energy: -235.768110 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -46.207 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: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -632.225993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.225993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.225993 (E_RNA) where: Base-Base interactions energy: -405.020 where: short stacking energy: -189.028 Base-Backbone interact. energy: -0.715 local terms energy: -226.490281 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -509.799301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.799301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.799301 (E_RNA) where: Base-Base interactions energy: -318.956 where: short stacking energy: -136.321 Base-Backbone interact. energy: -1.916 local terms energy: -188.927525 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -333.372814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.372814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.372814 (E_RNA) where: Base-Base interactions energy: -164.370 where: short stacking energy: -91.643 Base-Backbone interact. energy: 2.036 local terms energy: -171.039555 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -6.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -991.061801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.061801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.061801 (E_RNA) where: Base-Base interactions energy: -703.555 where: short stacking energy: -290.490 Base-Backbone interact. energy: -2.961 local terms energy: -284.545922 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -62.010 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -76.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1005.778976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.778976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.778976 (E_RNA) where: Base-Base interactions energy: -705.310 where: short stacking energy: -298.114 Base-Backbone interact. energy: -1.615 local terms energy: -298.853805 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -67.239 flat angles P-C4'-P energy: -44.753 tors. eta vs tors. theta energy: -81.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -919.732473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.732473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.732473 (E_RNA) where: Base-Base interactions energy: -655.144 where: short stacking energy: -260.291 Base-Backbone interact. energy: -1.181 local terms energy: -263.407242 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -69.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -857.562968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.562968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.562968 (E_RNA) where: Base-Base interactions energy: -607.976 where: short stacking energy: -251.868 Base-Backbone interact. energy: -1.610 local terms energy: -247.977130 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -28.749 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: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -845.964879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.964879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.964879 (E_RNA) where: Base-Base interactions energy: -567.524 where: short stacking energy: -266.205 Base-Backbone interact. energy: -0.488 local terms energy: -277.952497 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -59.752 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -89.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -761.319352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.319352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.319352 (E_RNA) where: Base-Base interactions energy: -513.760 where: short stacking energy: -213.846 Base-Backbone interact. energy: -2.037 local terms energy: -245.522766 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -66.695 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -697.287592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.287592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.287592 (E_RNA) where: Base-Base interactions energy: -463.174 where: short stacking energy: -224.737 Base-Backbone interact. energy: -0.066 local terms energy: -234.047234 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -621.474927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.474927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.474927 (E_RNA) where: Base-Base interactions energy: -393.809 where: short stacking energy: -183.379 Base-Backbone interact. energy: 0.650 local terms energy: -228.316530 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -491.672482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.672482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.672482 (E_RNA) where: Base-Base interactions energy: -311.524 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.841 local terms energy: -179.308157 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -326.649912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.649912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.649912 (E_RNA) where: Base-Base interactions energy: -146.746 where: short stacking energy: -86.402 Base-Backbone interact. energy: 0.126 local terms energy: -180.029633 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1001.145614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.145614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.145614 (E_RNA) where: Base-Base interactions energy: -706.070 where: short stacking energy: -271.222 Base-Backbone interact. energy: -1.172 local terms energy: -293.903476 where: bonds (distance) C4'-P energy: -55.636 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -79.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -965.347689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.347689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.347689 (E_RNA) where: Base-Base interactions energy: -674.765 where: short stacking energy: -278.139 Base-Backbone interact. energy: -2.200 local terms energy: -288.382207 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -54.395 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -76.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -910.696605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.696605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.696605 (E_RNA) where: Base-Base interactions energy: -641.428 where: short stacking energy: -264.311 Base-Backbone interact. energy: 4.740 local terms energy: -274.009053 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -852.814640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.814640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.814640 (E_RNA) where: Base-Base interactions energy: -596.513 where: short stacking energy: -227.664 Base-Backbone interact. energy: -0.364 local terms energy: -255.937721 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -60.000 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -59.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -844.487207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.487207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.487207 (E_RNA) where: Base-Base interactions energy: -571.875 where: short stacking energy: -254.934 Base-Backbone interact. energy: -0.562 local terms energy: -272.050138 where: bonds (distance) C4'-P energy: -59.080 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -74.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -771.314959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.314959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.314959 (E_RNA) where: Base-Base interactions energy: -533.780 where: short stacking energy: -220.978 Base-Backbone interact. energy: -1.186 local terms energy: -236.348952 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -51.988 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: 118 Temperature: 1.200000 Total energy: -698.822352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.822352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.822352 (E_RNA) where: Base-Base interactions energy: -478.105 where: short stacking energy: -206.947 Base-Backbone interact. energy: -1.209 local terms energy: -219.508013 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -51.131 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: 118 Temperature: 1.250000 Total energy: -615.837884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.837884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.837884 (E_RNA) where: Base-Base interactions energy: -413.099 where: short stacking energy: -172.934 Base-Backbone interact. energy: -1.474 local terms energy: -201.265287 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -505.630748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.630748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.630748 (E_RNA) where: Base-Base interactions energy: -319.410 where: short stacking energy: -148.199 Base-Backbone interact. energy: 0.182 local terms energy: -186.401894 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -367.707183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.707183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.707183 (E_RNA) where: Base-Base interactions energy: -194.320 where: short stacking energy: -117.281 Base-Backbone interact. energy: 0.290 local terms energy: -173.677021 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -24.848 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: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1015.725355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.725355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.725355 (E_RNA) where: Base-Base interactions energy: -713.276 where: short stacking energy: -284.480 Base-Backbone interact. energy: 2.398 local terms energy: -304.847299 where: bonds (distance) C4'-P energy: -58.816 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -64.649 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -83.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -934.277791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.277791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.277791 (E_RNA) where: Base-Base interactions energy: -661.726 where: short stacking energy: -271.945 Base-Backbone interact. energy: -1.152 local terms energy: -271.400551 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -75.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -955.377172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.377172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.377172 (E_RNA) where: Base-Base interactions energy: -657.046 where: short stacking energy: -269.775 Base-Backbone interact. energy: -0.973 local terms energy: -297.358427 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -64.832 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -79.384 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: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -868.007641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.007641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.007641 (E_RNA) where: Base-Base interactions energy: -598.556 where: short stacking energy: -229.802 Base-Backbone interact. energy: -2.576 local terms energy: -266.876143 where: bonds (distance) C4'-P energy: -57.661 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -58.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -823.195552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.195552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.195552 (E_RNA) where: Base-Base interactions energy: -568.163 where: short stacking energy: -243.911 Base-Backbone interact. energy: -0.303 local terms energy: -254.730097 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -55.344 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -64.236 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: 119 Temperature: 1.150000 Total energy: -748.990136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.990136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.990136 (E_RNA) where: Base-Base interactions energy: -510.737 where: short stacking energy: -210.187 Base-Backbone interact. energy: -0.138 local terms energy: -238.115012 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -682.607094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.607094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.607094 (E_RNA) where: Base-Base interactions energy: -452.282 where: short stacking energy: -210.904 Base-Backbone interact. energy: 0.557 local terms energy: -230.882789 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -62.473 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: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -668.640560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.640560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.640560 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -192.019 Base-Backbone interact. energy: -0.043 local terms energy: -231.001903 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -50.774 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: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -525.783351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.783351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.783351 (E_RNA) where: Base-Base interactions energy: -334.251 where: short stacking energy: -150.892 Base-Backbone interact. energy: 0.743 local terms energy: -192.275284 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -27.681 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: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -386.089991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.089991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.089991 (E_RNA) where: Base-Base interactions energy: -217.505 where: short stacking energy: -99.113 Base-Backbone interact. energy: -3.309 local terms energy: -165.275763 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -6.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1017.162316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.162316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.162316 (E_RNA) where: Base-Base interactions energy: -708.745 where: short stacking energy: -295.324 Base-Backbone interact. energy: 0.885 local terms energy: -309.302932 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -62.858 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -85.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -955.377266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.377266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.377266 (E_RNA) where: Base-Base interactions energy: -664.544 where: short stacking energy: -294.654 Base-Backbone interact. energy: -0.499 local terms energy: -290.335177 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -80.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -961.561605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.561605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.561605 (E_RNA) where: Base-Base interactions energy: -685.289 where: short stacking energy: -273.745 Base-Backbone interact. energy: 0.611 local terms energy: -276.884091 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -78.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -879.474700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.474700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.474700 (E_RNA) where: Base-Base interactions energy: -625.739 where: short stacking energy: -257.222 Base-Backbone interact. energy: -1.879 local terms energy: -251.856764 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -67.058 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -828.892275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.892275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.892275 (E_RNA) where: Base-Base interactions energy: -576.522 where: short stacking energy: -244.955 Base-Backbone interact. energy: 0.388 local terms energy: -252.758392 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -72.809 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: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -762.295135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.295135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.295135 (E_RNA) where: Base-Base interactions energy: -508.399 where: short stacking energy: -225.930 Base-Backbone interact. energy: -1.414 local terms energy: -252.481786 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -63.483 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -680.412332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.412332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.412332 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -195.124 Base-Backbone interact. energy: -1.716 local terms energy: -237.284107 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -675.629591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.629591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.629591 (E_RNA) where: Base-Base interactions energy: -458.862 where: short stacking energy: -191.951 Base-Backbone interact. energy: -2.537 local terms energy: -214.230777 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -439.153274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.153274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.153274 (E_RNA) where: Base-Base interactions energy: -277.623 where: short stacking energy: -130.835 Base-Backbone interact. energy: 2.036 local terms energy: -163.566377 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -456.167008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.167008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.167008 (E_RNA) where: Base-Base interactions energy: -282.592 where: short stacking energy: -127.638 Base-Backbone interact. energy: -2.123 local terms energy: -171.451771 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1021.303275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.303275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.303275 (E_RNA) where: Base-Base interactions energy: -705.175 where: short stacking energy: -298.804 Base-Backbone interact. energy: -0.441 local terms energy: -315.687133 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -64.484 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -91.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -980.801092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.801092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.801092 (E_RNA) where: Base-Base interactions energy: -685.596 where: short stacking energy: -288.348 Base-Backbone interact. energy: -0.492 local terms energy: -294.712558 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -48.187 tors. eta vs tors. theta energy: -84.915 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: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -962.469804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.469804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.469804 (E_RNA) where: Base-Base interactions energy: -666.158 where: short stacking energy: -278.378 Base-Backbone interact. energy: 0.469 local terms energy: -296.780822 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -59.667 flat angles C4'-P-C4' energy: -68.234 flat angles P-C4'-P energy: -44.672 tors. eta vs tors. theta energy: -75.420 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -839.627191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.627191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.627191 (E_RNA) where: Base-Base interactions energy: -565.543 where: short stacking energy: -253.362 Base-Backbone interact. energy: 0.358 local terms energy: -274.443001 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -67.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -859.368429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.368429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.368429 (E_RNA) where: Base-Base interactions energy: -595.411 where: short stacking energy: -229.116 Base-Backbone interact. energy: -1.548 local terms energy: -262.410061 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -68.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -775.677552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.677552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.677552 (E_RNA) where: Base-Base interactions energy: -538.096 where: short stacking energy: -220.512 Base-Backbone interact. energy: -1.252 local terms energy: -236.329773 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -667.491477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.491477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.491477 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -195.859 Base-Backbone interact. energy: -0.148 local terms energy: -230.561221 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -34.527 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: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -644.069114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.069114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.069114 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -187.576 Base-Backbone interact. energy: 1.366 local terms energy: -232.257693 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -459.878700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.878700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.878700 (E_RNA) where: Base-Base interactions energy: -280.197 where: short stacking energy: -137.773 Base-Backbone interact. energy: -1.643 local terms energy: -178.038769 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -17.776 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: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -440.584963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.584963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.584963 (E_RNA) where: Base-Base interactions energy: -246.889 where: short stacking energy: -131.478 Base-Backbone interact. energy: -0.787 local terms energy: -192.908577 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -998.333605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.333605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.333605 (E_RNA) where: Base-Base interactions energy: -698.906 where: short stacking energy: -281.770 Base-Backbone interact. energy: -1.271 local terms energy: -298.156222 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -82.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -967.501820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.501820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.501820 (E_RNA) where: Base-Base interactions energy: -683.390 where: short stacking energy: -279.106 Base-Backbone interact. energy: -1.261 local terms energy: -282.851641 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -49.349 tors. eta vs tors. theta energy: -79.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -910.780442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.780442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.780442 (E_RNA) where: Base-Base interactions energy: -632.359 where: short stacking energy: -272.770 Base-Backbone interact. energy: 0.277 local terms energy: -278.697815 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -64.773 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -74.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -835.877977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.877977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.877977 (E_RNA) where: Base-Base interactions energy: -564.408 where: short stacking energy: -252.217 Base-Backbone interact. energy: 1.365 local terms energy: -272.835183 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -73.058 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -836.427653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.427653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.427653 (E_RNA) where: Base-Base interactions energy: -564.541 where: short stacking energy: -227.707 Base-Backbone interact. energy: -1.699 local terms energy: -270.187794 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -62.722 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -69.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -726.051988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.051988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.051988 (E_RNA) where: Base-Base interactions energy: -481.608 where: short stacking energy: -213.072 Base-Backbone interact. energy: -1.445 local terms energy: -242.999352 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -672.961337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.961337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.961337 (E_RNA) where: Base-Base interactions energy: -444.255 where: short stacking energy: -190.407 Base-Backbone interact. energy: 1.617 local terms energy: -230.322997 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -621.477820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.477820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.477820 (E_RNA) where: Base-Base interactions energy: -414.294 where: short stacking energy: -179.179 Base-Backbone interact. energy: 1.107 local terms energy: -208.290801 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -31.418 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: 122 Temperature: 1.300000 Total energy: -428.806735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.806735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.806735 (E_RNA) where: Base-Base interactions energy: -259.145 where: short stacking energy: -133.533 Base-Backbone interact. energy: -1.280 local terms energy: -168.381971 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -7.115 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: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -417.486618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.486618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.486618 (E_RNA) where: Base-Base interactions energy: -242.580 where: short stacking energy: -116.086 Base-Backbone interact. energy: -0.883 local terms energy: -174.023550 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1008.797019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.797019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.797019 (E_RNA) where: Base-Base interactions energy: -693.667 where: short stacking energy: -280.288 Base-Backbone interact. energy: -0.904 local terms energy: -314.225444 where: bonds (distance) C4'-P energy: -64.956 bonds (distance) P-C4' energy: -64.142 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -45.854 tors. eta vs tors. theta energy: -83.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1000.054287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.054287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.054287 (E_RNA) where: Base-Base interactions energy: -720.266 where: short stacking energy: -274.123 Base-Backbone interact. energy: -1.080 local terms energy: -278.708246 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -61.481 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -75.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -923.396966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.396966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.396966 (E_RNA) where: Base-Base interactions energy: -635.283 where: short stacking energy: -265.348 Base-Backbone interact. energy: 1.754 local terms energy: -289.867437 where: bonds (distance) C4'-P energy: -61.635 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -61.419 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -72.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -863.265748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.265748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.265748 (E_RNA) where: Base-Base interactions energy: -596.429 where: short stacking energy: -223.543 Base-Backbone interact. energy: -3.216 local terms energy: -263.620581 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -815.105579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.105579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.105579 (E_RNA) where: Base-Base interactions energy: -543.384 where: short stacking energy: -239.176 Base-Backbone interact. energy: 2.786 local terms energy: -274.507359 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -62.843 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -73.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -726.201212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.201212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.201212 (E_RNA) where: Base-Base interactions energy: -487.893 where: short stacking energy: -207.121 Base-Backbone interact. energy: -1.608 local terms energy: -236.700168 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -650.634083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.634083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.634083 (E_RNA) where: Base-Base interactions energy: -424.199 where: short stacking energy: -178.094 Base-Backbone interact. energy: -0.268 local terms energy: -226.167345 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -639.233862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.233862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.233862 (E_RNA) where: Base-Base interactions energy: -430.952 where: short stacking energy: -195.254 Base-Backbone interact. energy: -1.279 local terms energy: -207.002741 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -432.779990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.779990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.779990 (E_RNA) where: Base-Base interactions energy: -260.558 where: short stacking energy: -113.220 Base-Backbone interact. energy: -1.805 local terms energy: -170.417347 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -413.947221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.947221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.947221 (E_RNA) where: Base-Base interactions energy: -246.860 where: short stacking energy: -120.231 Base-Backbone interact. energy: -0.802 local terms energy: -166.285177 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -8.489 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: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1021.447114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.447114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.447114 (E_RNA) where: Base-Base interactions energy: -703.314 where: short stacking energy: -300.083 Base-Backbone interact. energy: -1.393 local terms energy: -316.740124 where: bonds (distance) C4'-P energy: -60.423 bonds (distance) P-C4' energy: -59.785 flat angles C4'-P-C4' energy: -60.228 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -92.914 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -996.673039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.673039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.673039 (E_RNA) where: Base-Base interactions energy: -710.870 where: short stacking energy: -279.753 Base-Backbone interact. energy: -0.309 local terms energy: -285.494834 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -79.002 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: 124 Temperature: 1.000000 Total energy: -892.318951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.318951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.318951 (E_RNA) where: Base-Base interactions energy: -629.265 where: short stacking energy: -249.112 Base-Backbone interact. energy: -0.593 local terms energy: -262.461392 where: bonds (distance) C4'-P energy: -54.732 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -67.075 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: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -936.922625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.922625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.922625 (E_RNA) where: Base-Base interactions energy: -654.048 where: short stacking energy: -264.282 Base-Backbone interact. energy: -1.382 local terms energy: -281.492538 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -61.933 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -46.227 tors. eta vs tors. theta energy: -73.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -837.912889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.912889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.912889 (E_RNA) where: Base-Base interactions energy: -576.425 where: short stacking energy: -250.528 Base-Backbone interact. energy: -1.793 local terms energy: -259.695355 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -78.311 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: 124 Temperature: 1.150000 Total energy: -773.953240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.953240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.953240 (E_RNA) where: Base-Base interactions energy: -531.144 where: short stacking energy: -204.808 Base-Backbone interact. energy: -1.219 local terms energy: -241.590021 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -673.841061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.841061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.841061 (E_RNA) where: Base-Base interactions energy: -454.037 where: short stacking energy: -208.040 Base-Backbone interact. energy: -1.335 local terms energy: -218.469658 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -628.690262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.690262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.690262 (E_RNA) where: Base-Base interactions energy: -403.728 where: short stacking energy: -183.674 Base-Backbone interact. energy: 1.838 local terms energy: -226.800130 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -477.663414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.663414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.663414 (E_RNA) where: Base-Base interactions energy: -320.706 where: short stacking energy: -138.913 Base-Backbone interact. energy: -1.657 local terms energy: -155.299603 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -25.836 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: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -407.798244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.798244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.798244 (E_RNA) where: Base-Base interactions energy: -229.817 where: short stacking energy: -127.166 Base-Backbone interact. energy: 5.389 local terms energy: -183.369591 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1028.344088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.344088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.344088 (E_RNA) where: Base-Base interactions energy: -705.820 where: short stacking energy: -293.245 Base-Backbone interact. energy: -0.837 local terms energy: -321.686321 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -66.541 flat angles C4'-P-C4' energy: -65.069 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -91.220 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: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -996.819023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.819023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.819023 (E_RNA) where: Base-Base interactions energy: -718.469 where: short stacking energy: -281.207 Base-Backbone interact. energy: -1.353 local terms energy: -276.997317 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -76.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -887.150287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.150287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.150287 (E_RNA) where: Base-Base interactions energy: -625.002 where: short stacking energy: -246.110 Base-Backbone interact. energy: -1.430 local terms energy: -260.717547 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -60.624 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -70.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -913.505120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.505120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.505120 (E_RNA) where: Base-Base interactions energy: -643.400 where: short stacking energy: -269.565 Base-Backbone interact. energy: 0.185 local terms energy: -270.289958 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -822.923973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.923973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.923973 (E_RNA) where: Base-Base interactions energy: -560.676 where: short stacking energy: -248.150 Base-Backbone interact. energy: -0.905 local terms energy: -261.342772 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -58.879 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -75.432 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -774.811560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.811560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.811560 (E_RNA) where: Base-Base interactions energy: -545.301 where: short stacking energy: -208.265 Base-Backbone interact. energy: -0.173 local terms energy: -229.337316 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -641.426144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.426144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.426144 (E_RNA) where: Base-Base interactions energy: -411.795 where: short stacking energy: -195.215 Base-Backbone interact. energy: 1.542 local terms energy: -231.172551 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -585.709131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.709131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.709131 (E_RNA) where: Base-Base interactions energy: -381.167 where: short stacking energy: -164.194 Base-Backbone interact. energy: 1.026 local terms energy: -205.567771 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -32.412 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: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -405.553708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.553708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.553708 (E_RNA) where: Base-Base interactions energy: -228.964 where: short stacking energy: -125.811 Base-Backbone interact. energy: -0.790 local terms energy: -175.799464 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -11.900 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: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -416.321840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.321840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.321840 (E_RNA) where: Base-Base interactions energy: -242.635 where: short stacking energy: -120.706 Base-Backbone interact. energy: -3.152 local terms energy: -170.534685 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -12.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1021.958987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.958987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.958987 (E_RNA) where: Base-Base interactions energy: -731.209 where: short stacking energy: -305.005 Base-Backbone interact. energy: -0.236 local terms energy: -290.513972 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -62.143 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -81.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1000.467599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.467599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.467599 (E_RNA) where: Base-Base interactions energy: -710.779 where: short stacking energy: -277.815 Base-Backbone interact. energy: -0.996 local terms energy: -288.691884 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -60.586 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -75.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -934.217379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.217379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.217379 (E_RNA) where: Base-Base interactions energy: -647.314 where: short stacking energy: -299.618 Base-Backbone interact. energy: 0.712 local terms energy: -287.616072 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -64.047 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -80.369 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: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -859.009075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.009075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.009075 (E_RNA) where: Base-Base interactions energy: -592.568 where: short stacking energy: -240.784 Base-Backbone interact. energy: 0.149 local terms energy: -266.590753 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -62.476 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -63.266 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: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -816.464184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.464184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.464184 (E_RNA) where: Base-Base interactions energy: -550.340 where: short stacking energy: -240.590 Base-Backbone interact. energy: -0.751 local terms energy: -265.373682 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -83.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -775.909032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.909032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.909032 (E_RNA) where: Base-Base interactions energy: -522.280 where: short stacking energy: -227.975 Base-Backbone interact. energy: -0.682 local terms energy: -252.947565 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -56.463 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: 126 Temperature: 1.200000 Total energy: -675.300425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.300425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.300425 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -205.595 Base-Backbone interact. energy: -0.672 local terms energy: -242.406491 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -640.221055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.221055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.221055 (E_RNA) where: Base-Base interactions energy: -425.973 where: short stacking energy: -195.292 Base-Backbone interact. energy: -0.948 local terms energy: -213.299987 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -475.032801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.032801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.032801 (E_RNA) where: Base-Base interactions energy: -299.580 where: short stacking energy: -143.710 Base-Backbone interact. energy: 1.652 local terms energy: -177.104765 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -21.983 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: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -434.879447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.879447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.879447 (E_RNA) where: Base-Base interactions energy: -226.746 where: short stacking energy: -105.319 Base-Backbone interact. energy: 0.340 local terms energy: -208.473857 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -22.814 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: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1022.292232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.292232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.292232 (E_RNA) where: Base-Base interactions energy: -713.641 where: short stacking energy: -295.196 Base-Backbone interact. energy: -0.194 local terms energy: -308.457400 where: bonds (distance) C4'-P energy: -62.732 bonds (distance) P-C4' energy: -56.847 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -44.495 tors. eta vs tors. theta energy: -85.531 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: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -995.041978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.041978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.041978 (E_RNA) where: Base-Base interactions energy: -708.271 where: short stacking energy: -275.061 Base-Backbone interact. energy: -3.439 local terms energy: -283.332097 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -80.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -939.619721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.619721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.619721 (E_RNA) where: Base-Base interactions energy: -639.344 where: short stacking energy: -284.940 Base-Backbone interact. energy: -0.433 local terms energy: -299.842357 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -64.416 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -80.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -845.436204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.436204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.436204 (E_RNA) where: Base-Base interactions energy: -601.346 where: short stacking energy: -243.920 Base-Backbone interact. energy: 1.105 local terms energy: -245.194780 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -61.570 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: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -823.335296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.335296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.335296 (E_RNA) where: Base-Base interactions energy: -572.973 where: short stacking energy: -249.114 Base-Backbone interact. energy: -1.034 local terms energy: -249.328518 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -70.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -806.999954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.999954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.999954 (E_RNA) where: Base-Base interactions energy: -553.961 where: short stacking energy: -233.521 Base-Backbone interact. energy: -0.621 local terms energy: -252.417613 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -60.912 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -59.414 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: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -683.127223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.127223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.127223 (E_RNA) where: Base-Base interactions energy: -447.683 where: short stacking energy: -206.697 Base-Backbone interact. energy: 0.745 local terms energy: -236.188823 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -57.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -659.129018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.129018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.129018 (E_RNA) where: Base-Base interactions energy: -453.710 where: short stacking energy: -194.385 Base-Backbone interact. energy: -1.056 local terms energy: -204.363328 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -445.657817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.657817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.657817 (E_RNA) where: Base-Base interactions energy: -267.491 where: short stacking energy: -123.106 Base-Backbone interact. energy: -0.811 local terms energy: -177.355977 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -6.077 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: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -466.544100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.544100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.544100 (E_RNA) where: Base-Base interactions energy: -277.300 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.084 local terms energy: -189.159368 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1012.797097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.797097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.797097 (E_RNA) where: Base-Base interactions energy: -701.080 where: short stacking energy: -289.262 Base-Backbone interact. energy: -2.612 local terms energy: -309.105147 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -65.205 flat angles P-C4'-P energy: -43.011 tors. eta vs tors. theta energy: -86.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -992.674499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.674499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.674499 (E_RNA) where: Base-Base interactions energy: -711.109 where: short stacking energy: -282.721 Base-Backbone interact. energy: -0.886 local terms energy: -280.679115 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -66.617 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -77.660 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -932.289102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.289102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.289102 (E_RNA) where: Base-Base interactions energy: -651.720 where: short stacking energy: -259.339 Base-Backbone interact. energy: -0.372 local terms energy: -280.197072 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -63.827 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -69.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -849.936821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.936821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.936821 (E_RNA) where: Base-Base interactions energy: -596.924 where: short stacking energy: -242.720 Base-Backbone interact. energy: -0.649 local terms energy: -252.364630 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -67.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -814.257260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.257260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.257260 (E_RNA) where: Base-Base interactions energy: -565.131 where: short stacking energy: -235.274 Base-Backbone interact. energy: -1.040 local terms energy: -248.086297 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -58.413 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: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -752.992683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.992683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.992683 (E_RNA) where: Base-Base interactions energy: -506.922 where: short stacking energy: -237.314 Base-Backbone interact. energy: 0.403 local terms energy: -246.473502 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -68.553 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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -705.067278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.067278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.067278 (E_RNA) where: Base-Base interactions energy: -465.716 where: short stacking energy: -217.643 Base-Backbone interact. energy: -2.104 local terms energy: -237.247711 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -666.252504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.252504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.252504 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -202.277 Base-Backbone interact. energy: -2.629 local terms energy: -220.623833 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -457.726071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.726071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.726071 (E_RNA) where: Base-Base interactions energy: -279.892 where: short stacking energy: -145.176 Base-Backbone interact. energy: 1.974 local terms energy: -179.808098 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -450.953370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.953370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.953370 (E_RNA) where: Base-Base interactions energy: -285.792 where: short stacking energy: -137.469 Base-Backbone interact. energy: -0.346 local terms energy: -164.814711 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -21.563 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: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1011.966694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.966694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.966694 (E_RNA) where: Base-Base interactions energy: -708.223 where: short stacking energy: -286.308 Base-Backbone interact. energy: -3.894 local terms energy: -299.848990 where: bonds (distance) C4'-P energy: -59.870 bonds (distance) P-C4' energy: -62.485 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -81.182 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1004.608492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.608492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.608492 (E_RNA) where: Base-Base interactions energy: -708.378 where: short stacking energy: -288.201 Base-Backbone interact. energy: -2.705 local terms energy: -293.525385 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -70.861 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -81.999 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: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -927.492274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.492274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.492274 (E_RNA) where: Base-Base interactions energy: -640.151 where: short stacking energy: -263.088 Base-Backbone interact. energy: -0.015 local terms energy: -287.325953 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -64.869 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -44.815 tors. eta vs tors. theta energy: -65.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -853.913834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.913834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.913834 (E_RNA) where: Base-Base interactions energy: -589.416 where: short stacking energy: -245.618 Base-Backbone interact. energy: 0.886 local terms energy: -265.383914 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -70.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -805.859249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.859249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.859249 (E_RNA) where: Base-Base interactions energy: -558.036 where: short stacking energy: -216.570 Base-Backbone interact. energy: -1.016 local terms energy: -246.807059 where: bonds (distance) C4'-P energy: -53.170 bonds (distance) P-C4' energy: -55.830 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -759.356226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.356226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.356226 (E_RNA) where: Base-Base interactions energy: -518.915 where: short stacking energy: -226.129 Base-Backbone interact. energy: -1.868 local terms energy: -238.573640 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -59.835 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: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -694.067967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.067967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.067967 (E_RNA) where: Base-Base interactions energy: -462.750 where: short stacking energy: -213.284 Base-Backbone interact. energy: -0.532 local terms energy: -230.785315 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -50.669 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: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -657.138125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.138125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.138125 (E_RNA) where: Base-Base interactions energy: -430.425 where: short stacking energy: -184.500 Base-Backbone interact. energy: 1.115 local terms energy: -227.828197 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -45.978 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: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -433.578319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.578319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.578319 (E_RNA) where: Base-Base interactions energy: -260.716 where: short stacking energy: -119.977 Base-Backbone interact. energy: 3.817 local terms energy: -176.680060 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -19.826 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: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -468.757358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.757358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.757358 (E_RNA) where: Base-Base interactions energy: -292.099 where: short stacking energy: -147.768 Base-Backbone interact. energy: 4.653 local terms energy: -181.311519 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1005.211952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.211952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.211952 (E_RNA) where: Base-Base interactions energy: -723.352 where: short stacking energy: -283.598 Base-Backbone interact. energy: -3.365 local terms energy: -278.494804 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -78.236 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: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1007.074546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.074546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.074546 (E_RNA) where: Base-Base interactions energy: -713.114 where: short stacking energy: -279.181 Base-Backbone interact. energy: -2.410 local terms energy: -291.550351 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -84.657 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: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -916.596887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.596887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.596887 (E_RNA) where: Base-Base interactions energy: -648.474 where: short stacking energy: -256.855 Base-Backbone interact. energy: -0.431 local terms energy: -267.691899 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -61.660 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: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -852.770202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.770202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.770202 (E_RNA) where: Base-Base interactions energy: -609.848 where: short stacking energy: -237.558 Base-Backbone interact. energy: -2.139 local terms energy: -240.783276 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -66.066 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: 130 Temperature: 1.100000 Total energy: -837.341688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.341688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.341688 (E_RNA) where: Base-Base interactions energy: -581.530 where: short stacking energy: -242.092 Base-Backbone interact. energy: -0.651 local terms energy: -255.160831 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -65.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -772.472220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.472220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.472220 (E_RNA) where: Base-Base interactions energy: -535.134 where: short stacking energy: -211.592 Base-Backbone interact. energy: -2.270 local terms energy: -235.067677 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -745.984003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.984003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.984003 (E_RNA) where: Base-Base interactions energy: -475.847 where: short stacking energy: -222.988 Base-Backbone interact. energy: -2.378 local terms energy: -267.758738 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -41.475 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: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -661.616280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.616280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.616280 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -204.380 Base-Backbone interact. energy: 0.483 local terms energy: -224.555668 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -507.385646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.385646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.385646 (E_RNA) where: Base-Base interactions energy: -320.601 where: short stacking energy: -160.636 Base-Backbone interact. energy: -1.739 local terms energy: -185.045826 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -56.275 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -432.047198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.047198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.047198 (E_RNA) where: Base-Base interactions energy: -250.092 where: short stacking energy: -122.900 Base-Backbone interact. energy: 0.637 local terms energy: -182.592738 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1015.096993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.096993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.096993 (E_RNA) where: Base-Base interactions energy: -719.307 where: short stacking energy: -290.155 Base-Backbone interact. energy: -1.938 local terms energy: -293.851564 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -82.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1013.757289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.757289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.757289 (E_RNA) where: Base-Base interactions energy: -710.977 where: short stacking energy: -279.172 Base-Backbone interact. energy: -0.937 local terms energy: -301.843444 where: bonds (distance) C4'-P energy: -56.220 bonds (distance) P-C4' energy: -56.867 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -85.811 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -936.862678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.862678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.862678 (E_RNA) where: Base-Base interactions energy: -662.075 where: short stacking energy: -277.605 Base-Backbone interact. energy: -0.002 local terms energy: -274.784900 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -61.269 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -70.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -875.756691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.756691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.756691 (E_RNA) where: Base-Base interactions energy: -613.522 where: short stacking energy: -269.409 Base-Backbone interact. energy: -0.931 local terms energy: -261.304037 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -69.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -809.095815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.095815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.095815 (E_RNA) where: Base-Base interactions energy: -556.827 where: short stacking energy: -225.002 Base-Backbone interact. energy: -1.212 local terms energy: -251.056265 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -750.149397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.149397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.149397 (E_RNA) where: Base-Base interactions energy: -507.058 where: short stacking energy: -203.079 Base-Backbone interact. energy: -0.525 local terms energy: -242.565914 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -733.927023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.927023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.927023 (E_RNA) where: Base-Base interactions energy: -482.868 where: short stacking energy: -223.381 Base-Backbone interact. energy: -0.979 local terms energy: -250.080046 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -60.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -649.368576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.368576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.368576 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -197.601 Base-Backbone interact. energy: 0.760 local terms energy: -214.873734 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -541.941317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.941317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.941317 (E_RNA) where: Base-Base interactions energy: -321.731 where: short stacking energy: -147.318 Base-Backbone interact. energy: -0.677 local terms energy: -219.533013 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -63.271 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -30.751 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: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -373.765823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.765823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.765823 (E_RNA) where: Base-Base interactions energy: -209.597 where: short stacking energy: -111.726 Base-Backbone interact. energy: -0.149 local terms energy: -164.020115 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -8.925 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: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1023.003870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.003870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.003870 (E_RNA) where: Base-Base interactions energy: -720.353 where: short stacking energy: -284.316 Base-Backbone interact. energy: -1.863 local terms energy: -300.787927 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -63.791 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -84.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1010.872290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.872290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.872290 (E_RNA) where: Base-Base interactions energy: -706.472 where: short stacking energy: -275.644 Base-Backbone interact. energy: -2.469 local terms energy: -301.931638 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -64.358 flat angles C4'-P-C4' energy: -65.128 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -80.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -930.251206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.251206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.251206 (E_RNA) where: Base-Base interactions energy: -641.158 where: short stacking energy: -251.624 Base-Backbone interact. energy: -0.734 local terms energy: -288.359495 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -70.944 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: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -872.025015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.025015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.025015 (E_RNA) where: Base-Base interactions energy: -600.069 where: short stacking energy: -260.360 Base-Backbone interact. energy: -0.032 local terms energy: -271.923869 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -67.708 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -67.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -837.072188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.072188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.072188 (E_RNA) where: Base-Base interactions energy: -575.546 where: short stacking energy: -246.845 Base-Backbone interact. energy: -0.784 local terms energy: -260.741803 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -68.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -751.933730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.933730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.933730 (E_RNA) where: Base-Base interactions energy: -512.091 where: short stacking energy: -233.597 Base-Backbone interact. energy: 0.212 local terms energy: -240.054840 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -65.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -736.031348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.031348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.031348 (E_RNA) where: Base-Base interactions energy: -509.654 where: short stacking energy: -226.676 Base-Backbone interact. energy: -1.768 local terms energy: -224.609347 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -63.496 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: 132 Temperature: 1.250000 Total energy: -644.331700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.331700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.331700 (E_RNA) where: Base-Base interactions energy: -407.175 where: short stacking energy: -172.848 Base-Backbone interact. energy: 1.868 local terms energy: -239.025079 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -60.959 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -33.857 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: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -491.150708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.150708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.150708 (E_RNA) where: Base-Base interactions energy: -280.756 where: short stacking energy: -148.262 Base-Backbone interact. energy: -1.964 local terms energy: -208.430377 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -384.090494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.090494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.090494 (E_RNA) where: Base-Base interactions energy: -224.623 where: short stacking energy: -124.908 Base-Backbone interact. energy: 1.158 local terms energy: -160.625672 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -58.707 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1028.174325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.174325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.174325 (E_RNA) where: Base-Base interactions energy: -728.088 where: short stacking energy: -287.909 Base-Backbone interact. energy: -0.766 local terms energy: -299.320398 where: bonds (distance) C4'-P energy: -57.443 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -81.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -990.146217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.146217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.146217 (E_RNA) where: Base-Base interactions energy: -713.292 where: short stacking energy: -275.909 Base-Backbone interact. energy: -3.099 local terms energy: -273.755035 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -60.067 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -71.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -916.242588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.242588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.242588 (E_RNA) where: Base-Base interactions energy: -640.077 where: short stacking energy: -271.592 Base-Backbone interact. energy: 0.242 local terms energy: -276.407706 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -79.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -871.131369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.131369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.131369 (E_RNA) where: Base-Base interactions energy: -603.518 where: short stacking energy: -244.629 Base-Backbone interact. energy: -1.027 local terms energy: -266.586786 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -74.994 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: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -823.455863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.455863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.455863 (E_RNA) where: Base-Base interactions energy: -558.242 where: short stacking energy: -247.528 Base-Backbone interact. energy: -1.693 local terms energy: -263.521267 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -54.799 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -59.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -763.632496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.632496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.632496 (E_RNA) where: Base-Base interactions energy: -531.430 where: short stacking energy: -224.606 Base-Backbone interact. energy: 2.306 local terms energy: -234.508176 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -767.936011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.936011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.936011 (E_RNA) where: Base-Base interactions energy: -516.962 where: short stacking energy: -223.472 Base-Backbone interact. energy: -1.580 local terms energy: -249.393438 where: bonds (distance) C4'-P energy: -58.042 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -47.644 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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -623.339310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.339310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.339310 (E_RNA) where: Base-Base interactions energy: -409.787 where: short stacking energy: -194.939 Base-Backbone interact. energy: 0.153 local terms energy: -213.705335 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -456.959825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.959825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.959825 (E_RNA) where: Base-Base interactions energy: -282.713 where: short stacking energy: -128.492 Base-Backbone interact. energy: 1.294 local terms energy: -175.540758 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -12.077 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: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -394.953698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.953698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.953698 (E_RNA) where: Base-Base interactions energy: -215.445 where: short stacking energy: -117.973 Base-Backbone interact. energy: 2.546 local terms energy: -182.055286 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1032.342510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.342510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.342510 (E_RNA) where: Base-Base interactions energy: -733.048 where: short stacking energy: -290.939 Base-Backbone interact. energy: -2.892 local terms energy: -296.402867 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -64.889 flat angles P-C4'-P energy: -47.005 tors. eta vs tors. theta energy: -80.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1024.803682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.803682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.803682 (E_RNA) where: Base-Base interactions energy: -731.171 where: short stacking energy: -292.156 Base-Backbone interact. energy: -0.645 local terms energy: -292.987588 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -89.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -931.233857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.233857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.233857 (E_RNA) where: Base-Base interactions energy: -651.328 where: short stacking energy: -255.613 Base-Backbone interact. energy: -1.233 local terms energy: -278.672989 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -70.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -884.435922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.435922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.435922 (E_RNA) where: Base-Base interactions energy: -633.947 where: short stacking energy: -244.991 Base-Backbone interact. energy: 4.278 local terms energy: -254.767203 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -61.213 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -61.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -847.533805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.533805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.533805 (E_RNA) where: Base-Base interactions energy: -588.640 where: short stacking energy: -244.249 Base-Backbone interact. energy: -1.545 local terms energy: -257.348578 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -58.821 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: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -751.477702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.477702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.477702 (E_RNA) where: Base-Base interactions energy: -504.935 where: short stacking energy: -220.314 Base-Backbone interact. energy: -0.318 local terms energy: -246.224470 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -58.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -777.350860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.350860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.350860 (E_RNA) where: Base-Base interactions energy: -539.308 where: short stacking energy: -227.659 Base-Backbone interact. energy: -1.784 local terms energy: -236.258247 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -59.151 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: 134 Temperature: 1.250000 Total energy: -595.905165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.905165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.905165 (E_RNA) where: Base-Base interactions energy: -385.660 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.143 local terms energy: -210.101477 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -32.224 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: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -493.427998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.427998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.427998 (E_RNA) where: Base-Base interactions energy: -316.546 where: short stacking energy: -135.097 Base-Backbone interact. energy: -0.853 local terms energy: -176.029384 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -395.680079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.680079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.680079 (E_RNA) where: Base-Base interactions energy: -238.086 where: short stacking energy: -128.200 Base-Backbone interact. energy: 0.425 local terms energy: -158.018575 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -7.270 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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1025.170610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.170610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.170610 (E_RNA) where: Base-Base interactions energy: -730.860 where: short stacking energy: -280.049 Base-Backbone interact. energy: -2.769 local terms energy: -291.541860 where: bonds (distance) C4'-P energy: -61.680 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -79.657 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: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1005.473023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.473023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.473023 (E_RNA) where: Base-Base interactions energy: -705.054 where: short stacking energy: -290.959 Base-Backbone interact. energy: -2.156 local terms energy: -298.262421 where: bonds (distance) C4'-P energy: -62.741 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -83.877 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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -941.900139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.900139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.900139 (E_RNA) where: Base-Base interactions energy: -654.159 where: short stacking energy: -267.103 Base-Backbone interact. energy: -2.396 local terms energy: -285.346025 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -62.370 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -71.336 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: 135 Temperature: 1.050000 Total energy: -895.287619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.287619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.287619 (E_RNA) where: Base-Base interactions energy: -621.246 where: short stacking energy: -245.015 Base-Backbone interact. energy: -0.937 local terms energy: -273.105092 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -60.578 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -70.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -830.925983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.925983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.925983 (E_RNA) where: Base-Base interactions energy: -573.656 where: short stacking energy: -228.497 Base-Backbone interact. energy: 0.393 local terms energy: -257.663438 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -61.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -806.853750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.853750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.853750 (E_RNA) where: Base-Base interactions energy: -552.132 where: short stacking energy: -251.370 Base-Backbone interact. energy: -1.002 local terms energy: -253.719701 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -62.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -691.383103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.383103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.383103 (E_RNA) where: Base-Base interactions energy: -467.243 where: short stacking energy: -199.469 Base-Backbone interact. energy: 1.373 local terms energy: -225.513459 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -52.431 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: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -587.983846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.983846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.983846 (E_RNA) where: Base-Base interactions energy: -378.963 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.792 local terms energy: -208.229266 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -474.457996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.457996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.457996 (E_RNA) where: Base-Base interactions energy: -286.540 where: short stacking energy: -131.689 Base-Backbone interact. energy: 5.968 local terms energy: -193.885679 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -17.052 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: 135 Temperature: 1.350000 Total energy: -372.677648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.677648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.677648 (E_RNA) where: Base-Base interactions energy: -211.311 where: short stacking energy: -98.405 Base-Backbone interact. energy: 4.736 local terms energy: -166.102081 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1021.113970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.113970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.113970 (E_RNA) where: Base-Base interactions energy: -713.036 where: short stacking energy: -287.431 Base-Backbone interact. energy: -0.207 local terms energy: -307.870339 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -62.722 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -45.078 tors. eta vs tors. theta energy: -85.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -991.928965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.928965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.928965 (E_RNA) where: Base-Base interactions energy: -701.006 where: short stacking energy: -282.425 Base-Backbone interact. energy: -1.012 local terms energy: -289.910990 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -80.793 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: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -941.681628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.681628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.681628 (E_RNA) where: Base-Base interactions energy: -656.415 where: short stacking energy: -282.076 Base-Backbone interact. energy: 0.637 local terms energy: -285.904067 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -81.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -884.017764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.017764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.017764 (E_RNA) where: Base-Base interactions energy: -619.539 where: short stacking energy: -251.429 Base-Backbone interact. energy: -0.609 local terms energy: -263.869389 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -59.043 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -60.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -843.072291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.072291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.072291 (E_RNA) where: Base-Base interactions energy: -569.972 where: short stacking energy: -244.991 Base-Backbone interact. energy: -0.268 local terms energy: -272.833022 where: bonds (distance) C4'-P energy: -55.498 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -69.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -823.532410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.532410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.532410 (E_RNA) where: Base-Base interactions energy: -575.103 where: short stacking energy: -233.053 Base-Backbone interact. energy: -0.973 local terms energy: -247.456636 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -41.771 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: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -657.560971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.560971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.560971 (E_RNA) where: Base-Base interactions energy: -442.412 where: short stacking energy: -187.070 Base-Backbone interact. energy: -1.051 local terms energy: -214.098319 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -529.106151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.106151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.106151 (E_RNA) where: Base-Base interactions energy: -332.554 where: short stacking energy: -152.223 Base-Backbone interact. energy: -1.415 local terms energy: -195.137158 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -33.732 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: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -468.966199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.966199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.966199 (E_RNA) where: Base-Base interactions energy: -297.775 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.468 local terms energy: -170.722537 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -390.457464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.457464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.457464 (E_RNA) where: Base-Base interactions energy: -195.199 where: short stacking energy: -104.060 Base-Backbone interact. energy: -2.523 local terms energy: -192.735893 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -12.471 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: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1021.425174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.425174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.425174 (E_RNA) where: Base-Base interactions energy: -721.254 where: short stacking energy: -277.117 Base-Backbone interact. energy: -1.920 local terms energy: -298.251597 where: bonds (distance) C4'-P energy: -58.705 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -60.362 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -82.242 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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -955.360226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.360226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.360226 (E_RNA) where: Base-Base interactions energy: -668.638 where: short stacking energy: -273.698 Base-Backbone interact. energy: -0.899 local terms energy: -285.822911 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -55.257 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -86.933 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: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -978.512833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.512833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.512833 (E_RNA) where: Base-Base interactions energy: -689.110 where: short stacking energy: -278.929 Base-Backbone interact. energy: -0.933 local terms energy: -288.469489 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -80.691 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: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -866.402778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.402778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.402778 (E_RNA) where: Base-Base interactions energy: -620.690 where: short stacking energy: -244.110 Base-Backbone interact. energy: -1.402 local terms energy: -244.310965 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -56.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -840.411551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.411551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.411551 (E_RNA) where: Base-Base interactions energy: -582.315 where: short stacking energy: -264.291 Base-Backbone interact. energy: -1.030 local terms energy: -257.066679 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -70.817 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: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -826.721045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.721045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.721045 (E_RNA) where: Base-Base interactions energy: -583.495 where: short stacking energy: -238.824 Base-Backbone interact. energy: -1.887 local terms energy: -241.339436 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -73.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -657.417506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.417506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.417506 (E_RNA) where: Base-Base interactions energy: -404.552 where: short stacking energy: -199.998 Base-Backbone interact. energy: -0.883 local terms energy: -251.982683 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -564.264479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.264479 (E_RNA) where: Base-Base interactions energy: -351.256 where: short stacking energy: -171.531 Base-Backbone interact. energy: 0.126 local terms energy: -213.134129 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -464.393777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.393777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.393777 (E_RNA) where: Base-Base interactions energy: -292.018 where: short stacking energy: -127.752 Base-Backbone interact. energy: -1.709 local terms energy: -170.666570 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -397.156015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.156015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.156015 (E_RNA) where: Base-Base interactions energy: -223.391 where: short stacking energy: -114.876 Base-Backbone interact. energy: -0.701 local terms energy: -173.064049 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1035.187990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.187990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.187990 (E_RNA) where: Base-Base interactions energy: -731.891 where: short stacking energy: -283.671 Base-Backbone interact. energy: -0.187 local terms energy: -303.109416 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -86.249 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: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -964.069372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.069372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.069372 (E_RNA) where: Base-Base interactions energy: -668.902 where: short stacking energy: -277.079 Base-Backbone interact. energy: -1.424 local terms energy: -293.743801 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -66.144 flat angles P-C4'-P energy: -45.223 tors. eta vs tors. theta energy: -82.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -962.630870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.630870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.630870 (E_RNA) where: Base-Base interactions energy: -661.979 where: short stacking energy: -279.813 Base-Backbone interact. energy: -4.665 local terms energy: -295.986665 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -49.164 tors. eta vs tors. theta energy: -80.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -889.598866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.598866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.598866 (E_RNA) where: Base-Base interactions energy: -623.534 where: short stacking energy: -259.597 Base-Backbone interact. energy: 0.578 local terms energy: -266.642846 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -67.300 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -66.684 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -833.558870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.558870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.558870 (E_RNA) where: Base-Base interactions energy: -576.793 where: short stacking energy: -255.082 Base-Backbone interact. energy: -0.979 local terms energy: -255.786984 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -60.364 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -69.236 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: 138 Temperature: 1.150000 Total energy: -808.156663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.156663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.156663 (E_RNA) where: Base-Base interactions energy: -554.837 where: short stacking energy: -232.889 Base-Backbone interact. energy: 0.737 local terms energy: -254.056990 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -68.342 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -634.372171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.372171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.372171 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -183.229 Base-Backbone interact. energy: -0.502 local terms energy: -210.755348 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -38.713 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: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -566.700215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.700215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.700215 (E_RNA) where: Base-Base interactions energy: -377.623 where: short stacking energy: -143.188 Base-Backbone interact. energy: -1.840 local terms energy: -187.237226 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -471.576029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.576029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.576029 (E_RNA) where: Base-Base interactions energy: -282.492 where: short stacking energy: -147.697 Base-Backbone interact. energy: -0.636 local terms energy: -188.448166 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -17.893 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: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -440.087138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.087138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.087138 (E_RNA) where: Base-Base interactions energy: -242.288 where: short stacking energy: -125.256 Base-Backbone interact. energy: -1.533 local terms energy: -196.266149 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1001.762235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.762235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.762235 (E_RNA) where: Base-Base interactions energy: -724.113 where: short stacking energy: -282.154 Base-Backbone interact. energy: -0.729 local terms energy: -276.920645 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -77.469 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: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -963.111647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.111647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.111647 (E_RNA) where: Base-Base interactions energy: -676.696 where: short stacking energy: -285.059 Base-Backbone interact. energy: -1.268 local terms energy: -285.147109 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -80.787 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -954.416107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.416107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.416107 (E_RNA) where: Base-Base interactions energy: -664.911 where: short stacking energy: -278.336 Base-Backbone interact. energy: 0.842 local terms energy: -290.346384 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -82.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -857.616531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.616531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.616531 (E_RNA) where: Base-Base interactions energy: -577.851 where: short stacking energy: -259.753 Base-Backbone interact. energy: -2.206 local terms energy: -277.559320 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -76.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -856.386309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.386309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.386309 (E_RNA) where: Base-Base interactions energy: -595.876 where: short stacking energy: -248.762 Base-Backbone interact. energy: -1.924 local terms energy: -258.586588 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -62.789 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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -790.341443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.341443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.341443 (E_RNA) where: Base-Base interactions energy: -539.710 where: short stacking energy: -224.516 Base-Backbone interact. energy: 1.213 local terms energy: -251.844315 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -31.994 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: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -660.016819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.016819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.016819 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -202.116 Base-Backbone interact. energy: -0.960 local terms energy: -228.766646 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -61.223 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -561.827191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.827191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.827191 (E_RNA) where: Base-Base interactions energy: -365.402 where: short stacking energy: -149.032 Base-Backbone interact. energy: -1.360 local terms energy: -195.064451 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -493.423523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.423523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.423523 (E_RNA) where: Base-Base interactions energy: -304.780 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.275 local terms energy: -188.368771 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -31.577 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: 139 Temperature: 1.350000 Total energy: -358.809641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.809641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.809641 (E_RNA) where: Base-Base interactions energy: -207.012 where: short stacking energy: -121.623 Base-Backbone interact. energy: -1.906 local terms energy: -149.892048 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1009.069879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.069879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.069879 (E_RNA) where: Base-Base interactions energy: -712.778 where: short stacking energy: -289.923 Base-Backbone interact. energy: -1.843 local terms energy: -294.449396 where: bonds (distance) C4'-P energy: -60.788 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -61.930 flat angles P-C4'-P energy: -42.648 tors. eta vs tors. theta energy: -77.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1005.989766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.989766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.989766 (E_RNA) where: Base-Base interactions energy: -700.756 where: short stacking energy: -282.403 Base-Backbone interact. energy: -2.293 local terms energy: -302.941668 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -46.922 tors. eta vs tors. theta energy: -87.798 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: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -944.441069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.441069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.441069 (E_RNA) where: Base-Base interactions energy: -652.996 where: short stacking energy: -276.750 Base-Backbone interact. energy: -1.242 local terms energy: -290.202846 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -69.090 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -77.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -824.457075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.457075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.457075 (E_RNA) where: Base-Base interactions energy: -547.872 where: short stacking energy: -244.837 Base-Backbone interact. energy: -0.622 local terms energy: -275.963060 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -62.762 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -62.977 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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -824.357727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.357727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.357727 (E_RNA) where: Base-Base interactions energy: -578.765 where: short stacking energy: -237.401 Base-Backbone interact. energy: -2.210 local terms energy: -243.382475 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -810.569604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.569604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.569604 (E_RNA) where: Base-Base interactions energy: -586.032 where: short stacking energy: -240.153 Base-Backbone interact. energy: -0.526 local terms energy: -224.011930 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -53.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -643.479743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.479743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.479743 (E_RNA) where: Base-Base interactions energy: -441.377 where: short stacking energy: -196.335 Base-Backbone interact. energy: -1.686 local terms energy: -200.416692 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -49.504 flat angles P-C4'-P energy: -30.205 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: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -510.035923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.035923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.035923 (E_RNA) where: Base-Base interactions energy: -318.945 where: short stacking energy: -133.119 Base-Backbone interact. energy: -1.786 local terms energy: -189.304792 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -487.932490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.932490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.932490 (E_RNA) where: Base-Base interactions energy: -303.476 where: short stacking energy: -142.342 Base-Backbone interact. energy: -0.369 local terms energy: -184.086966 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -20.922 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: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -392.219802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.219802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.219802 (E_RNA) where: Base-Base interactions energy: -206.717 where: short stacking energy: -108.947 Base-Backbone interact. energy: 0.956 local terms energy: -186.458516 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1018.343109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.343109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.343109 (E_RNA) where: Base-Base interactions energy: -729.433 where: short stacking energy: -272.269 Base-Backbone interact. energy: -1.877 local terms energy: -287.033042 where: bonds (distance) C4'-P energy: -57.917 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -63.707 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -76.147 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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1013.854674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.854674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.854674 (E_RNA) where: Base-Base interactions energy: -709.994 where: short stacking energy: -288.908 Base-Backbone interact. energy: -0.015 local terms energy: -303.844850 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -64.368 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -84.686 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: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -949.535029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.535029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.535029 (E_RNA) where: Base-Base interactions energy: -660.304 where: short stacking energy: -286.594 Base-Backbone interact. energy: 0.084 local terms energy: -289.314459 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -83.837 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -856.706013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.706013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.706013 (E_RNA) where: Base-Base interactions energy: -569.945 where: short stacking energy: -256.679 Base-Backbone interact. energy: -3.281 local terms energy: -283.480071 where: bonds (distance) C4'-P energy: -63.890 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -68.938 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: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -828.097217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.097217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.097217 (E_RNA) where: Base-Base interactions energy: -587.352 where: short stacking energy: -234.809 Base-Backbone interact. energy: -2.490 local terms energy: -238.255759 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -58.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -829.675686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.675686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.675686 (E_RNA) where: Base-Base interactions energy: -597.054 where: short stacking energy: -237.851 Base-Backbone interact. energy: -0.107 local terms energy: -232.514876 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -67.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -653.231162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.231162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.231162 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -195.610 Base-Backbone interact. energy: -0.068 local terms energy: -221.485827 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -44.689 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: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -523.956616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.956616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.956616 (E_RNA) where: Base-Base interactions energy: -320.002 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.897 local terms energy: -203.057465 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -25.052 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: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -495.653356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.653356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.653356 (E_RNA) where: Base-Base interactions energy: -308.395 where: short stacking energy: -128.882 Base-Backbone interact. energy: 3.033 local terms energy: -190.290870 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -389.134987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.134987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.134987 (E_RNA) where: Base-Base interactions energy: -203.849 where: short stacking energy: -107.370 Base-Backbone interact. energy: 2.293 local terms energy: -187.579362 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -16.309 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: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1016.793810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.793810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.793810 (E_RNA) where: Base-Base interactions energy: -717.703 where: short stacking energy: -294.971 Base-Backbone interact. energy: -2.493 local terms energy: -296.597235 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -57.774 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -84.890 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: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1002.427054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.427054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.427054 (E_RNA) where: Base-Base interactions energy: -704.417 where: short stacking energy: -260.869 Base-Backbone interact. energy: -2.630 local terms energy: -295.379440 where: bonds (distance) C4'-P energy: -61.918 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -63.289 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -74.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -935.483177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.483177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.483177 (E_RNA) where: Base-Base interactions energy: -658.622 where: short stacking energy: -271.663 Base-Backbone interact. energy: -1.808 local terms energy: -275.053253 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -855.378310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.378310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.378310 (E_RNA) where: Base-Base interactions energy: -582.316 where: short stacking energy: -254.994 Base-Backbone interact. energy: -0.837 local terms energy: -272.225174 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -67.328 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: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -855.470262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.470262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.470262 (E_RNA) where: Base-Base interactions energy: -586.305 where: short stacking energy: -250.544 Base-Backbone interact. energy: 0.314 local terms energy: -269.479201 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -62.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -825.725677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.725677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.725677 (E_RNA) where: Base-Base interactions energy: -571.031 where: short stacking energy: -227.130 Base-Backbone interact. energy: -2.192 local terms energy: -252.501804 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -58.342 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: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -573.464660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.464660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.464660 (E_RNA) where: Base-Base interactions energy: -366.121 where: short stacking energy: -179.731 Base-Backbone interact. energy: -0.736 local terms energy: -206.608088 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -616.666306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.666306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.666306 (E_RNA) where: Base-Base interactions energy: -394.215 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.416 local terms energy: -222.035406 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -437.293541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.293541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.293541 (E_RNA) where: Base-Base interactions energy: -281.386 where: short stacking energy: -123.093 Base-Backbone interact. energy: 0.682 local terms energy: -156.589217 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -11.173 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: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -406.268144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.268144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.268144 (E_RNA) where: Base-Base interactions energy: -211.141 where: short stacking energy: -120.083 Base-Backbone interact. energy: -1.545 local terms energy: -193.582338 where: bonds (distance) C4'-P energy: -50.897 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1033.897105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.897105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.897105 (E_RNA) where: Base-Base interactions energy: -722.742 where: short stacking energy: -286.559 Base-Backbone interact. energy: -0.894 local terms energy: -310.261043 where: bonds (distance) C4'-P energy: -56.728 bonds (distance) P-C4' energy: -60.740 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -84.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1010.283197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.283197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.283197 (E_RNA) where: Base-Base interactions energy: -716.867 where: short stacking energy: -294.618 Base-Backbone interact. energy: -1.959 local terms energy: -291.456399 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -66.859 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -79.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -946.819682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.819682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.819682 (E_RNA) where: Base-Base interactions energy: -652.812 where: short stacking energy: -271.541 Base-Backbone interact. energy: -1.983 local terms energy: -292.024165 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -62.495 flat angles P-C4'-P energy: -45.699 tors. eta vs tors. theta energy: -75.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -867.966295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.966295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.966295 (E_RNA) where: Base-Base interactions energy: -595.091 where: short stacking energy: -256.450 Base-Backbone interact. energy: -0.842 local terms energy: -272.033312 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -73.948 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: 143 Temperature: 1.100000 Total energy: -841.558271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.558271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.558271 (E_RNA) where: Base-Base interactions energy: -577.353 where: short stacking energy: -260.889 Base-Backbone interact. energy: 0.185 local terms energy: -264.390099 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -821.751065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.751065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.751065 (E_RNA) where: Base-Base interactions energy: -575.197 where: short stacking energy: -225.570 Base-Backbone interact. energy: -1.343 local terms energy: -245.211562 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -57.206 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -60.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -623.228642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.228642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.228642 (E_RNA) where: Base-Base interactions energy: -392.664 where: short stacking energy: -180.099 Base-Backbone interact. energy: -1.704 local terms energy: -228.860458 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -653.226149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.226149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.226149 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -174.636 Base-Backbone interact. energy: 0.184 local terms energy: -221.659608 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -399.299112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.299112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.299112 (E_RNA) where: Base-Base interactions energy: -252.643 where: short stacking energy: -129.336 Base-Backbone interact. energy: 6.667 local terms energy: -153.323204 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -389.688844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.688844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.688844 (E_RNA) where: Base-Base interactions energy: -201.442 where: short stacking energy: -112.583 Base-Backbone interact. energy: -1.662 local terms energy: -186.584788 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -58.091 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1048.798447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.798447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.798447 (E_RNA) where: Base-Base interactions energy: -729.945 where: short stacking energy: -298.289 Base-Backbone interact. energy: 0.526 local terms energy: -319.378946 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -72.327 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -89.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1007.637055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.637055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.637055 (E_RNA) where: Base-Base interactions energy: -726.361 where: short stacking energy: -274.178 Base-Backbone interact. energy: -0.090 local terms energy: -281.185629 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -78.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -961.223341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.223341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.223341 (E_RNA) where: Base-Base interactions energy: -683.403 where: short stacking energy: -274.301 Base-Backbone interact. energy: -0.804 local terms energy: -277.016870 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -75.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -884.121102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.121102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.121102 (E_RNA) where: Base-Base interactions energy: -617.760 where: short stacking energy: -257.548 Base-Backbone interact. energy: 0.767 local terms energy: -267.128086 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -63.256 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -66.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -845.626643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.626643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.626643 (E_RNA) where: Base-Base interactions energy: -590.528 where: short stacking energy: -262.668 Base-Backbone interact. energy: -0.756 local terms energy: -254.342418 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -75.945 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: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -811.493829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.493829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.493829 (E_RNA) where: Base-Base interactions energy: -577.093 where: short stacking energy: -221.732 Base-Backbone interact. energy: -0.574 local terms energy: -233.827136 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -683.417660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.417660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.417660 (E_RNA) where: Base-Base interactions energy: -443.887 where: short stacking energy: -199.798 Base-Backbone interact. energy: -2.071 local terms energy: -237.460011 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -622.770963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.770963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.770963 (E_RNA) where: Base-Base interactions energy: -402.502 where: short stacking energy: -170.855 Base-Backbone interact. energy: 0.709 local terms energy: -220.978022 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -440.111398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.111398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.111398 (E_RNA) where: Base-Base interactions energy: -240.756 where: short stacking energy: -130.667 Base-Backbone interact. energy: -1.151 local terms energy: -198.204616 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -15.428 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: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -317.561332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.561332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.561332 (E_RNA) where: Base-Base interactions energy: -157.602 where: short stacking energy: -87.681 Base-Backbone interact. energy: -2.383 local terms energy: -157.576749 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1012.062842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.062842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.062842 (E_RNA) where: Base-Base interactions energy: -707.197 where: short stacking energy: -277.476 Base-Backbone interact. energy: -2.684 local terms energy: -302.182033 where: bonds (distance) C4'-P energy: -57.009 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -84.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -991.366410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.366410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.366410 (E_RNA) where: Base-Base interactions energy: -726.663 where: short stacking energy: -275.751 Base-Backbone interact. energy: -1.567 local terms energy: -263.136649 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -58.528 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -76.001 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: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -949.623412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.623412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.623412 (E_RNA) where: Base-Base interactions energy: -659.448 where: short stacking energy: -275.324 Base-Backbone interact. energy: -0.997 local terms energy: -289.177939 where: bonds (distance) C4'-P energy: -57.100 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -72.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -891.170819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.170819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.170819 (E_RNA) where: Base-Base interactions energy: -611.610 where: short stacking energy: -251.512 Base-Backbone interact. energy: -0.492 local terms energy: -279.069198 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -59.015 flat angles P-C4'-P energy: -46.227 tors. eta vs tors. theta energy: -69.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -828.681101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.681101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.681101 (E_RNA) where: Base-Base interactions energy: -554.706 where: short stacking energy: -252.168 Base-Backbone interact. energy: -1.269 local terms energy: -272.706063 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -69.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -822.560647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.560647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.560647 (E_RNA) where: Base-Base interactions energy: -579.904 where: short stacking energy: -244.205 Base-Backbone interact. energy: -1.696 local terms energy: -240.960560 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -69.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -688.649808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.649808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.649808 (E_RNA) where: Base-Base interactions energy: -469.909 where: short stacking energy: -214.788 Base-Backbone interact. energy: -0.961 local terms energy: -217.779988 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -48.331 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: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -614.653132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.653132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.653132 (E_RNA) where: Base-Base interactions energy: -396.432 where: short stacking energy: -184.237 Base-Backbone interact. energy: -1.438 local terms energy: -216.783373 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -40.183 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: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -422.078466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.078466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.078466 (E_RNA) where: Base-Base interactions energy: -243.625 where: short stacking energy: -120.899 Base-Backbone interact. energy: -1.478 local terms energy: -176.975260 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -328.303897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.303897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.303897 (E_RNA) where: Base-Base interactions energy: -175.043 where: short stacking energy: -103.866 Base-Backbone interact. energy: 3.221 local terms energy: -156.481117 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1005.362227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.362227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.362227 (E_RNA) where: Base-Base interactions energy: -705.843 where: short stacking energy: -296.119 Base-Backbone interact. energy: 0.524 local terms energy: -300.043341 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -63.001 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -90.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -954.510147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.510147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.510147 (E_RNA) where: Base-Base interactions energy: -682.970 where: short stacking energy: -273.447 Base-Backbone interact. energy: -0.799 local terms energy: -270.741374 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -68.578 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -66.701 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: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -937.735454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.735454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.735454 (E_RNA) where: Base-Base interactions energy: -652.051 where: short stacking energy: -277.303 Base-Backbone interact. energy: -0.802 local terms energy: -284.882468 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -82.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -874.747806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.747806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.747806 (E_RNA) where: Base-Base interactions energy: -592.849 where: short stacking energy: -242.506 Base-Backbone interact. energy: -0.287 local terms energy: -281.611453 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -68.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -853.976567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.976567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.976567 (E_RNA) where: Base-Base interactions energy: -599.268 where: short stacking energy: -218.308 Base-Backbone interact. energy: -0.993 local terms energy: -253.716365 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -37.739 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: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -795.815025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.815025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.815025 (E_RNA) where: Base-Base interactions energy: -569.626 where: short stacking energy: -250.807 Base-Backbone interact. energy: -0.437 local terms energy: -225.751917 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -66.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -650.674663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.674663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.674663 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -193.653 Base-Backbone interact. energy: -1.606 local terms energy: -228.019245 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -36.363 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: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -674.260627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.260627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.260627 (E_RNA) where: Base-Base interactions energy: -452.963 where: short stacking energy: -201.943 Base-Backbone interact. energy: -1.922 local terms energy: -219.375202 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -490.257423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.257423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.257423 (E_RNA) where: Base-Base interactions energy: -304.395 where: short stacking energy: -140.469 Base-Backbone interact. energy: 0.588 local terms energy: -186.450613 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -22.588 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: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -314.603639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.603639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.603639 (E_RNA) where: Base-Base interactions energy: -149.181 where: short stacking energy: -89.762 Base-Backbone interact. energy: -0.003 local terms energy: -165.420050 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -6.165 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: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1026.578173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.578173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.578173 (E_RNA) where: Base-Base interactions energy: -716.613 where: short stacking energy: -277.034 Base-Backbone interact. energy: 0.177 local terms energy: -310.142197 where: bonds (distance) C4'-P energy: -66.784 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -59.654 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -83.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -955.606475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.606475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.606475 (E_RNA) where: Base-Base interactions energy: -683.261 where: short stacking energy: -267.638 Base-Backbone interact. energy: -1.483 local terms energy: -270.861979 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -64.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -937.144177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.144177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.144177 (E_RNA) where: Base-Base interactions energy: -659.152 where: short stacking energy: -270.374 Base-Backbone interact. energy: 0.138 local terms energy: -278.129761 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -76.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -880.451516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.451516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.451516 (E_RNA) where: Base-Base interactions energy: -646.309 where: short stacking energy: -242.793 Base-Backbone interact. energy: -0.575 local terms energy: -233.567345 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -58.594 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: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -859.526456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.526456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.526456 (E_RNA) where: Base-Base interactions energy: -597.287 where: short stacking energy: -253.156 Base-Backbone interact. energy: -1.148 local terms energy: -261.091172 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -61.839 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -801.824748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.824748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.824748 (E_RNA) where: Base-Base interactions energy: -536.982 where: short stacking energy: -242.681 Base-Backbone interact. energy: 0.057 local terms energy: -264.899032 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -71.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -685.139248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.139248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.139248 (E_RNA) where: Base-Base interactions energy: -444.564 where: short stacking energy: -197.505 Base-Backbone interact. energy: -2.271 local terms energy: -238.304237 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -628.002687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.002687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.002687 (E_RNA) where: Base-Base interactions energy: -401.250 where: short stacking energy: -190.358 Base-Backbone interact. energy: -0.898 local terms energy: -225.854467 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -504.627753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.627753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.627753 (E_RNA) where: Base-Base interactions energy: -313.869 where: short stacking energy: -147.595 Base-Backbone interact. energy: -1.380 local terms energy: -189.378609 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -325.651731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.651731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.651731 (E_RNA) where: Base-Base interactions energy: -163.948 where: short stacking energy: -82.868 Base-Backbone interact. energy: -0.778 local terms energy: -160.925697 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: 2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1020.745204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.745204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.745204 (E_RNA) where: Base-Base interactions energy: -714.519 where: short stacking energy: -294.468 Base-Backbone interact. energy: -1.174 local terms energy: -305.051738 where: bonds (distance) C4'-P energy: -61.324 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -62.712 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -87.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -958.279035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.279035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.279035 (E_RNA) where: Base-Base interactions energy: -679.284 where: short stacking energy: -258.801 Base-Backbone interact. energy: -2.005 local terms energy: -276.989750 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -63.850 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -67.570 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: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -936.859749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.859749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.859749 (E_RNA) where: Base-Base interactions energy: -645.540 where: short stacking energy: -261.653 Base-Backbone interact. energy: -1.875 local terms energy: -289.444462 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -63.116 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -76.585 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: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -881.798279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.798279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.798279 (E_RNA) where: Base-Base interactions energy: -622.238 where: short stacking energy: -226.907 Base-Backbone interact. energy: -1.963 local terms energy: -257.597359 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -60.815 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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -825.272559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.272559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.272559 (E_RNA) where: Base-Base interactions energy: -566.182 where: short stacking energy: -232.523 Base-Backbone interact. energy: 0.914 local terms energy: -260.004851 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -848.976069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.976069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.976069 (E_RNA) where: Base-Base interactions energy: -606.528 where: short stacking energy: -244.042 Base-Backbone interact. energy: -1.454 local terms energy: -240.993594 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -60.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -693.455429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.455429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.455429 (E_RNA) where: Base-Base interactions energy: -450.647 where: short stacking energy: -191.202 Base-Backbone interact. energy: 1.969 local terms energy: -244.777441 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -56.352 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -45.272 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: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -609.539501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.539501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.539501 (E_RNA) where: Base-Base interactions energy: -392.429 where: short stacking energy: -191.888 Base-Backbone interact. energy: -2.566 local terms energy: -214.544465 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -42.493 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: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -484.088049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.088049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.088049 (E_RNA) where: Base-Base interactions energy: -294.223 where: short stacking energy: -146.702 Base-Backbone interact. energy: -0.491 local terms energy: -189.374259 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -324.871375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.871375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.871375 (E_RNA) where: Base-Base interactions energy: -149.967 where: short stacking energy: -98.506 Base-Backbone interact. energy: -1.090 local terms energy: -173.814659 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1011.770038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.770038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.770038 (E_RNA) where: Base-Base interactions energy: -710.731 where: short stacking energy: -289.177 Base-Backbone interact. energy: 1.217 local terms energy: -302.256055 where: bonds (distance) C4'-P energy: -60.614 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -72.227 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -85.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -972.809763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.809763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.809763 (E_RNA) where: Base-Base interactions energy: -680.143 where: short stacking energy: -295.080 Base-Backbone interact. energy: -0.995 local terms energy: -291.672081 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -64.104 flat angles C4'-P-C4' energy: -58.912 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -82.776 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: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -931.940256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.940256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.940256 (E_RNA) where: Base-Base interactions energy: -648.024 where: short stacking energy: -260.674 Base-Backbone interact. energy: -1.829 local terms energy: -282.087218 where: bonds (distance) C4'-P energy: -60.219 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -69.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -863.218330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.218330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.218330 (E_RNA) where: Base-Base interactions energy: -612.247 where: short stacking energy: -236.174 Base-Backbone interact. energy: -2.368 local terms energy: -248.602991 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -60.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -829.183485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.183485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.183485 (E_RNA) where: Base-Base interactions energy: -580.828 where: short stacking energy: -261.774 Base-Backbone interact. energy: 1.553 local terms energy: -249.908585 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -69.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -844.667290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.667290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.667290 (E_RNA) where: Base-Base interactions energy: -595.851 where: short stacking energy: -249.254 Base-Backbone interact. energy: -0.409 local terms energy: -248.407527 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -58.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -690.332173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.332173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.332173 (E_RNA) where: Base-Base interactions energy: -455.643 where: short stacking energy: -214.897 Base-Backbone interact. energy: -0.582 local terms energy: -234.107410 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -543.127061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.127061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.127061 (E_RNA) where: Base-Base interactions energy: -338.652 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.368 local terms energy: -204.106911 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -474.522325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.522325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.522325 (E_RNA) where: Base-Base interactions energy: -285.249 where: short stacking energy: -130.809 Base-Backbone interact. energy: 1.371 local terms energy: -190.644269 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -304.726860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.726860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.726860 (E_RNA) where: Base-Base interactions energy: -144.796 where: short stacking energy: -86.694 Base-Backbone interact. energy: 0.496 local terms energy: -160.426953 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -3.309 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: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -996.431151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.431151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.431151 (E_RNA) where: Base-Base interactions energy: -694.928 where: short stacking energy: -293.590 Base-Backbone interact. energy: -1.042 local terms energy: -300.461253 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -44.283 tors. eta vs tors. theta energy: -87.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1005.687190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.687190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.687190 (E_RNA) where: Base-Base interactions energy: -709.019 where: short stacking energy: -279.900 Base-Backbone interact. energy: -2.301 local terms energy: -294.366884 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -59.766 flat angles P-C4'-P energy: -47.845 tors. eta vs tors. theta energy: -83.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -899.438121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.438121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.438121 (E_RNA) where: Base-Base interactions energy: -638.518 where: short stacking energy: -231.118 Base-Backbone interact. energy: -1.170 local terms energy: -259.749460 where: bonds (distance) C4'-P energy: -58.169 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -54.843 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: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -886.499502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.499502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.499502 (E_RNA) where: Base-Base interactions energy: -624.198 where: short stacking energy: -258.599 Base-Backbone interact. energy: -2.604 local terms energy: -259.697702 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -68.249 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: 150 Temperature: 1.100000 Total energy: -867.417783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.417783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.417783 (E_RNA) where: Base-Base interactions energy: -603.595 where: short stacking energy: -246.779 Base-Backbone interact. energy: -1.932 local terms energy: -261.890512 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -63.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -792.456539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.456539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.456539 (E_RNA) where: Base-Base interactions energy: -538.154 where: short stacking energy: -222.244 Base-Backbone interact. energy: -0.967 local terms energy: -253.335044 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -59.506 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -57.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -645.249422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.249422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.249422 (E_RNA) where: Base-Base interactions energy: -404.312 where: short stacking energy: -191.589 Base-Backbone interact. energy: -1.439 local terms energy: -239.497895 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -576.982175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.982175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.982175 (E_RNA) where: Base-Base interactions energy: -360.061 where: short stacking energy: -171.128 Base-Backbone interact. energy: -1.511 local terms energy: -215.409739 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -32.282 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: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -491.764582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.764582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.764582 (E_RNA) where: Base-Base interactions energy: -309.498 where: short stacking energy: -135.234 Base-Backbone interact. energy: -1.089 local terms energy: -181.176996 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -20.264 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: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -324.809721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.809721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.809721 (E_RNA) where: Base-Base interactions energy: -164.791 where: short stacking energy: -108.232 Base-Backbone interact. energy: -1.146 local terms energy: -158.872827 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -8.507 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: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -999.396224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.396224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.396224 (E_RNA) where: Base-Base interactions energy: -681.428 where: short stacking energy: -298.563 Base-Backbone interact. energy: -0.826 local terms energy: -317.142890 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -64.515 flat angles C4'-P-C4' energy: -66.573 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -84.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -989.690102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.690102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.690102 (E_RNA) where: Base-Base interactions energy: -692.686 where: short stacking energy: -274.454 Base-Backbone interact. energy: -1.641 local terms energy: -295.363257 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -59.409 flat angles C4'-P-C4' energy: -67.690 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -83.004 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: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -905.440232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.440232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.440232 (E_RNA) where: Base-Base interactions energy: -633.045 where: short stacking energy: -252.803 Base-Backbone interact. energy: -2.687 local terms energy: -269.708435 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -65.959 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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -923.753698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.753698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.753698 (E_RNA) where: Base-Base interactions energy: -650.637 where: short stacking energy: -274.869 Base-Backbone interact. energy: -0.700 local terms energy: -272.416695 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -74.468 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: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -820.195943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.195943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.195943 (E_RNA) where: Base-Base interactions energy: -573.331 where: short stacking energy: -240.448 Base-Backbone interact. energy: 0.611 local terms energy: -247.476080 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -59.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -822.169053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.169053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.169053 (E_RNA) where: Base-Base interactions energy: -564.287 where: short stacking energy: -253.024 Base-Backbone interact. energy: 0.466 local terms energy: -258.347925 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -68.921 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: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -610.876150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.876150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.876150 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -180.117 Base-Backbone interact. energy: -0.546 local terms energy: -193.273390 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -37.142 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: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -639.317207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.317207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.317207 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -195.356 Base-Backbone interact. energy: -0.252 local terms energy: -222.048810 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -61.383 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -509.287697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.287697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.287697 (E_RNA) where: Base-Base interactions energy: -305.422 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.903 local terms energy: -202.962367 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -25.857 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: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -322.964897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.964897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.964897 (E_RNA) where: Base-Base interactions energy: -156.008 where: short stacking energy: -72.194 Base-Backbone interact. energy: 1.385 local terms energy: -168.342101 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -57.659 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1011.358637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.358637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.358637 (E_RNA) where: Base-Base interactions energy: -696.907 where: short stacking energy: -292.492 Base-Backbone interact. energy: -0.206 local terms energy: -314.245487 where: bonds (distance) C4'-P energy: -58.616 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -64.405 flat angles P-C4'-P energy: -50.782 tors. eta vs tors. theta energy: -86.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -977.662782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.662782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.662782 (E_RNA) where: Base-Base interactions energy: -676.808 where: short stacking energy: -286.595 Base-Backbone interact. energy: -0.531 local terms energy: -300.323679 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -68.024 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -82.398 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: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -925.012874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.012874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.012874 (E_RNA) where: Base-Base interactions energy: -644.294 where: short stacking energy: -265.496 Base-Backbone interact. energy: -1.160 local terms energy: -279.558956 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -80.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -896.988688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.988688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.988688 (E_RNA) where: Base-Base interactions energy: -627.432 where: short stacking energy: -242.440 Base-Backbone interact. energy: -0.569 local terms energy: -268.987195 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -60.332 flat angles P-C4'-P energy: -43.124 tors. eta vs tors. theta energy: -65.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -847.072063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.072063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.072063 (E_RNA) where: Base-Base interactions energy: -583.799 where: short stacking energy: -245.714 Base-Backbone interact. energy: -1.016 local terms energy: -262.256912 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -67.479 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: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -831.259493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.259493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.259493 (E_RNA) where: Base-Base interactions energy: -571.736 where: short stacking energy: -246.174 Base-Backbone interact. energy: -0.127 local terms energy: -259.396358 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -69.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -675.602672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.602672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.602672 (E_RNA) where: Base-Base interactions energy: -438.615 where: short stacking energy: -201.662 Base-Backbone interact. energy: 0.328 local terms energy: -237.315276 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -575.353865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.353865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.353865 (E_RNA) where: Base-Base interactions energy: -366.008 where: short stacking energy: -179.940 Base-Backbone interact. energy: -0.325 local terms energy: -209.020084 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -470.210620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.210620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.210620 (E_RNA) where: Base-Base interactions energy: -271.199 where: short stacking energy: -134.372 Base-Backbone interact. energy: 1.267 local terms energy: -200.278940 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -32.723 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: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -281.449016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.449016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.449016 (E_RNA) where: Base-Base interactions energy: -123.014 where: short stacking energy: -69.113 Base-Backbone interact. energy: -2.252 local terms energy: -156.182944 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: 11.200 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: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1011.344978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.344978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.344978 (E_RNA) where: Base-Base interactions energy: -710.720 where: short stacking energy: -288.043 Base-Backbone interact. energy: 1.452 local terms energy: -302.076993 where: bonds (distance) C4'-P energy: -56.804 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -63.993 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -91.211 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: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -960.267397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.267397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.267397 (E_RNA) where: Base-Base interactions energy: -668.716 where: short stacking energy: -274.508 Base-Backbone interact. energy: -2.162 local terms energy: -289.390293 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -80.497 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: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -932.339508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.339508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.339508 (E_RNA) where: Base-Base interactions energy: -649.909 where: short stacking energy: -267.658 Base-Backbone interact. energy: -1.759 local terms energy: -280.671381 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -78.078 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: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -902.392053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.392053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.392053 (E_RNA) where: Base-Base interactions energy: -634.954 where: short stacking energy: -234.714 Base-Backbone interact. energy: -1.300 local terms energy: -266.138142 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -59.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -849.278332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.278332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.278332 (E_RNA) where: Base-Base interactions energy: -601.288 where: short stacking energy: -246.431 Base-Backbone interact. energy: 2.165 local terms energy: -250.155562 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -58.309 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -62.817 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: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -834.031992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.031992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.031992 (E_RNA) where: Base-Base interactions energy: -576.292 where: short stacking energy: -238.191 Base-Backbone interact. energy: -0.169 local terms energy: -257.571357 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -67.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -691.926420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.926420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.926420 (E_RNA) where: Base-Base interactions energy: -455.042 where: short stacking energy: -196.716 Base-Backbone interact. energy: -2.789 local terms energy: -234.095682 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -574.941887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.941887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.941887 (E_RNA) where: Base-Base interactions energy: -354.651 where: short stacking energy: -172.476 Base-Backbone interact. energy: 1.349 local terms energy: -221.640756 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -440.007274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.007274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.007274 (E_RNA) where: Base-Base interactions energy: -257.229 where: short stacking energy: -123.580 Base-Backbone interact. energy: 0.116 local terms energy: -182.894441 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -268.085609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.085609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.085609 (E_RNA) where: Base-Base interactions energy: -116.581 where: short stacking energy: -55.313 Base-Backbone interact. energy: -0.833 local terms energy: -150.671537 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: 4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1012.813951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.813951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.813951 (E_RNA) where: Base-Base interactions energy: -716.750 where: short stacking energy: -289.066 Base-Backbone interact. energy: -0.380 local terms energy: -295.683213 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -57.546 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -87.122 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: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -952.226372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.226372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.226372 (E_RNA) where: Base-Base interactions energy: -658.090 where: short stacking energy: -278.248 Base-Backbone interact. energy: -0.759 local terms energy: -293.377128 where: bonds (distance) C4'-P energy: -57.081 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -65.830 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -84.350 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: 154 Temperature: 1.000000 Total energy: -920.828948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.828948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.828948 (E_RNA) where: Base-Base interactions energy: -652.097 where: short stacking energy: -263.944 Base-Backbone interact. energy: -1.581 local terms energy: -267.150333 where: bonds (distance) C4'-P energy: -59.035 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -63.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -944.068602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.068602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.068602 (E_RNA) where: Base-Base interactions energy: -673.376 where: short stacking energy: -279.763 Base-Backbone interact. energy: -2.259 local terms energy: -268.433313 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -75.283 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: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -846.012273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.012273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.012273 (E_RNA) where: Base-Base interactions energy: -587.556 where: short stacking energy: -251.510 Base-Backbone interact. energy: -1.452 local terms energy: -257.004293 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -66.706 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -800.476805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.476805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.476805 (E_RNA) where: Base-Base interactions energy: -554.252 where: short stacking energy: -232.403 Base-Backbone interact. energy: -0.891 local terms energy: -245.333880 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -57.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -678.497853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.497853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.497853 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -206.121 Base-Backbone interact. energy: 2.593 local terms energy: -245.742091 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -547.245222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.245222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.245222 (E_RNA) where: Base-Base interactions energy: -356.604 where: short stacking energy: -148.049 Base-Backbone interact. energy: -1.771 local terms energy: -188.870955 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -445.780846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.780846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.780846 (E_RNA) where: Base-Base interactions energy: -267.907 where: short stacking energy: -114.028 Base-Backbone interact. energy: 0.759 local terms energy: -178.632755 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -14.221 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: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -244.142482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.142482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.142482 (E_RNA) where: Base-Base interactions energy: -101.873 where: short stacking energy: -85.779 Base-Backbone interact. energy: 1.665 local terms energy: -143.934616 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -0.620 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: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1010.848106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.848106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.848106 (E_RNA) where: Base-Base interactions energy: -705.034 where: short stacking energy: -292.307 Base-Backbone interact. energy: -0.972 local terms energy: -304.842174 where: bonds (distance) C4'-P energy: -60.364 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -64.468 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -91.278 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: 155 Temperature: 0.950000 Total energy: -957.282366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.282366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.282366 (E_RNA) where: Base-Base interactions energy: -676.951 where: short stacking energy: -250.500 Base-Backbone interact. energy: 0.228 local terms energy: -280.559361 where: bonds (distance) C4'-P energy: -54.105 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -61.882 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -69.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -932.991632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.991632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.991632 (E_RNA) where: Base-Base interactions energy: -655.067 where: short stacking energy: -273.581 Base-Backbone interact. energy: 1.478 local terms energy: -279.403195 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -78.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -924.672556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.672556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.672556 (E_RNA) where: Base-Base interactions energy: -641.474 where: short stacking energy: -275.603 Base-Backbone interact. energy: 3.981 local terms energy: -287.178814 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -75.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -853.406922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.406922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.406922 (E_RNA) where: Base-Base interactions energy: -581.407 where: short stacking energy: -249.447 Base-Backbone interact. energy: -0.477 local terms energy: -271.522934 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -70.699 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: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -839.563826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.563826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.563826 (E_RNA) where: Base-Base interactions energy: -593.070 where: short stacking energy: -253.297 Base-Backbone interact. energy: -0.804 local terms energy: -245.689267 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -40.005 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: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -692.318074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.318074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.318074 (E_RNA) where: Base-Base interactions energy: -459.201 where: short stacking energy: -206.403 Base-Backbone interact. energy: -0.240 local terms energy: -232.877125 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -54.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -610.994953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.994953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.994953 (E_RNA) where: Base-Base interactions energy: -401.474 where: short stacking energy: -183.044 Base-Backbone interact. energy: 0.497 local terms energy: -210.018371 where: bonds (distance) C4'-P energy: -57.455 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -42.833 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: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -468.848555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.848555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.848555 (E_RNA) where: Base-Base interactions energy: -282.620 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.234 local terms energy: -185.994813 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -28.388 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: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -253.120410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.120410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.120410 (E_RNA) where: Base-Base interactions energy: -89.699 where: short stacking energy: -87.803 Base-Backbone interact. energy: 0.569 local terms energy: -163.990437 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1019.888891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.888891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.888891 (E_RNA) where: Base-Base interactions energy: -717.410 where: short stacking energy: -303.236 Base-Backbone interact. energy: -1.476 local terms energy: -301.003022 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -63.022 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -93.380 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: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -951.557427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.557427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.557427 (E_RNA) where: Base-Base interactions energy: -673.345 where: short stacking energy: -253.112 Base-Backbone interact. energy: 2.538 local terms energy: -280.749791 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -63.711 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -64.966 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: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -958.093030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.093030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.093030 (E_RNA) where: Base-Base interactions energy: -671.601 where: short stacking energy: -268.068 Base-Backbone interact. energy: -1.328 local terms energy: -285.164561 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -45.366 tors. eta vs tors. theta energy: -79.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -926.034252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.034252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.034252 (E_RNA) where: Base-Base interactions energy: -651.772 where: short stacking energy: -270.455 Base-Backbone interact. energy: 1.172 local terms energy: -275.434551 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -75.951 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: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -872.209490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.209490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.209490 (E_RNA) where: Base-Base interactions energy: -595.386 where: short stacking energy: -251.984 Base-Backbone interact. energy: -2.935 local terms energy: -273.888137 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -61.342 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -70.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -780.212428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.212428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.212428 (E_RNA) where: Base-Base interactions energy: -529.189 where: short stacking energy: -232.374 Base-Backbone interact. energy: -0.497 local terms energy: -250.526720 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -56.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -779.873453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.873453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.873453 (E_RNA) where: Base-Base interactions energy: -527.528 where: short stacking energy: -218.749 Base-Backbone interact. energy: -0.643 local terms energy: -251.703095 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -619.906857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.906857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.906857 (E_RNA) where: Base-Base interactions energy: -405.504 where: short stacking energy: -198.093 Base-Backbone interact. energy: -1.880 local terms energy: -212.522308 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -488.816382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.816382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.816382 (E_RNA) where: Base-Base interactions energy: -302.789 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.595 local terms energy: -185.432942 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -20.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -240.588789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.588789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.588789 (E_RNA) where: Base-Base interactions energy: -84.006 where: short stacking energy: -65.984 Base-Backbone interact. energy: -1.727 local terms energy: -154.855975 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: 10.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1007.711063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.711063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.711063 (E_RNA) where: Base-Base interactions energy: -733.392 where: short stacking energy: -305.948 Base-Backbone interact. energy: -1.353 local terms energy: -272.966366 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -61.783 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -89.946 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: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -965.986916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.986916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.986916 (E_RNA) where: Base-Base interactions energy: -675.962 where: short stacking energy: -287.286 Base-Backbone interact. energy: -1.101 local terms energy: -288.923336 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -66.448 flat angles P-C4'-P energy: -45.260 tors. eta vs tors. theta energy: -78.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -934.581393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.581393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.581393 (E_RNA) where: Base-Base interactions energy: -655.241 where: short stacking energy: -256.843 Base-Backbone interact. energy: -0.838 local terms energy: -278.502594 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -67.027 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: 157 Temperature: 1.050000 Total energy: -901.045571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.045571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.045571 (E_RNA) where: Base-Base interactions energy: -627.775 where: short stacking energy: -257.846 Base-Backbone interact. energy: 0.258 local terms energy: -273.528132 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -76.359 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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -851.223249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.223249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.223249 (E_RNA) where: Base-Base interactions energy: -575.474 where: short stacking energy: -254.971 Base-Backbone interact. energy: -0.539 local terms energy: -275.210078 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -70.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -780.294875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.294875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.294875 (E_RNA) where: Base-Base interactions energy: -543.102 where: short stacking energy: -218.828 Base-Backbone interact. energy: -1.741 local terms energy: -235.451197 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -53.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -717.070711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.070711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.070711 (E_RNA) where: Base-Base interactions energy: -481.942 where: short stacking energy: -198.561 Base-Backbone interact. energy: -2.414 local terms energy: -232.714803 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -60.662 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -583.111454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.111454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.111454 (E_RNA) where: Base-Base interactions energy: -372.961 where: short stacking energy: -177.411 Base-Backbone interact. energy: -0.790 local terms energy: -209.359699 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -456.891120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.891120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.891120 (E_RNA) where: Base-Base interactions energy: -282.503 where: short stacking energy: -125.522 Base-Backbone interact. energy: 3.576 local terms energy: -177.963764 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -8.287 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: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -248.566735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.566735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.566735 (E_RNA) where: Base-Base interactions energy: -104.580 where: short stacking energy: -89.524 Base-Backbone interact. energy: 0.809 local terms energy: -144.795689 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: 0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -996.051249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.051249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.051249 (E_RNA) where: Base-Base interactions energy: -687.925 where: short stacking energy: -294.433 Base-Backbone interact. energy: -1.563 local terms energy: -306.562682 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -67.068 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -48.805 tors. eta vs tors. theta energy: -78.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -987.255196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.255196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.255196 (E_RNA) where: Base-Base interactions energy: -698.582 where: short stacking energy: -281.951 Base-Backbone interact. energy: -0.560 local terms energy: -288.113473 where: bonds (distance) C4'-P energy: -57.853 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -59.813 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -82.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -922.761145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.761145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.761145 (E_RNA) where: Base-Base interactions energy: -640.275 where: short stacking energy: -265.967 Base-Backbone interact. energy: -0.837 local terms energy: -281.648928 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -75.051 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -902.436956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.436956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.436956 (E_RNA) where: Base-Base interactions energy: -636.156 where: short stacking energy: -232.512 Base-Backbone interact. energy: -1.093 local terms energy: -265.187803 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -66.208 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -64.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -874.181762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.181762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.181762 (E_RNA) where: Base-Base interactions energy: -596.335 where: short stacking energy: -274.947 Base-Backbone interact. energy: -0.895 local terms energy: -276.951922 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -61.893 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -74.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -816.815202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.815202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.815202 (E_RNA) where: Base-Base interactions energy: -583.603 where: short stacking energy: -248.313 Base-Backbone interact. energy: -0.338 local terms energy: -232.874164 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -703.515911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.515911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.515911 (E_RNA) where: Base-Base interactions energy: -476.384 where: short stacking energy: -217.236 Base-Backbone interact. energy: -1.478 local terms energy: -225.652978 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -596.284715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.284715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.284715 (E_RNA) where: Base-Base interactions energy: -389.737 where: short stacking energy: -182.385 Base-Backbone interact. energy: 3.876 local terms energy: -210.424124 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -528.079170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.079170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.079170 (E_RNA) where: Base-Base interactions energy: -309.617 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.920 local terms energy: -217.542759 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -58.458 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -235.074933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.074933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.074933 (E_RNA) where: Base-Base interactions energy: -86.742 where: short stacking energy: -71.243 Base-Backbone interact. energy: 1.028 local terms energy: -149.361708 where: bonds (distance) C4'-P energy: -57.264 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: 3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -999.572453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.572453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.572453 (E_RNA) where: Base-Base interactions energy: -698.632 where: short stacking energy: -282.074 Base-Backbone interact. energy: -1.858 local terms energy: -299.081830 where: bonds (distance) C4'-P energy: -59.256 bonds (distance) P-C4' energy: -61.664 flat angles C4'-P-C4' energy: -59.269 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -76.073 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -970.229983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.229983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.229983 (E_RNA) where: Base-Base interactions energy: -662.832 where: short stacking energy: -277.870 Base-Backbone interact. energy: -2.024 local terms energy: -305.374113 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -66.023 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -84.191 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: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -909.562193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.562193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.562193 (E_RNA) where: Base-Base interactions energy: -632.754 where: short stacking energy: -264.376 Base-Backbone interact. energy: -0.794 local terms energy: -276.014556 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -65.183 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -76.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -904.929072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.929072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.929072 (E_RNA) where: Base-Base interactions energy: -629.157 where: short stacking energy: -270.360 Base-Backbone interact. energy: -0.279 local terms energy: -275.493198 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -76.379 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: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -895.975519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.975519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.975519 (E_RNA) where: Base-Base interactions energy: -638.987 where: short stacking energy: -243.219 Base-Backbone interact. energy: -2.519 local terms energy: -254.469385 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -62.856 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -838.791894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.791894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.791894 (E_RNA) where: Base-Base interactions energy: -576.762 where: short stacking energy: -241.621 Base-Backbone interact. energy: 0.643 local terms energy: -262.672738 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -692.002330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.002330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.002330 (E_RNA) where: Base-Base interactions energy: -440.569 where: short stacking energy: -198.251 Base-Backbone interact. energy: -0.105 local terms energy: -251.328094 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -59.893 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -614.787607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.787607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.787607 (E_RNA) where: Base-Base interactions energy: -385.342 where: short stacking energy: -181.355 Base-Backbone interact. energy: -0.418 local terms energy: -229.027517 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -569.548205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.548205 (E_RNA) where: Base-Base interactions energy: -350.932 where: short stacking energy: -168.414 Base-Backbone interact. energy: 2.676 local terms energy: -221.291775 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -55.751 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -256.227977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.227977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.227977 (E_RNA) where: Base-Base interactions energy: -117.133 where: short stacking energy: -65.734 Base-Backbone interact. energy: -0.621 local terms energy: -138.474229 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: 17.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -984.953197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.953197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.953197 (E_RNA) where: Base-Base interactions energy: -681.489 where: short stacking energy: -284.496 Base-Backbone interact. energy: -0.074 local terms energy: -303.390774 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -63.773 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -85.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -973.491867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.491867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.491867 (E_RNA) where: Base-Base interactions energy: -674.898 where: short stacking energy: -283.562 Base-Backbone interact. energy: 0.119 local terms energy: -298.712775 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -59.077 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -84.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -925.229786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.229786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.229786 (E_RNA) where: Base-Base interactions energy: -638.427 where: short stacking energy: -251.076 Base-Backbone interact. energy: -0.459 local terms energy: -286.344199 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -72.435 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: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -887.224731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.224731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.224731 (E_RNA) where: Base-Base interactions energy: -606.765 where: short stacking energy: -252.197 Base-Backbone interact. energy: -1.630 local terms energy: -278.829613 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -72.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -832.806797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.806797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.806797 (E_RNA) where: Base-Base interactions energy: -578.257 where: short stacking energy: -231.948 Base-Backbone interact. energy: -0.485 local terms energy: -254.064241 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -60.293 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -58.350 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -825.731651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.731651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.731651 (E_RNA) where: Base-Base interactions energy: -571.645 where: short stacking energy: -211.778 Base-Backbone interact. energy: -2.827 local terms energy: -251.259284 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -63.044 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: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -692.027763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.027763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.027763 (E_RNA) where: Base-Base interactions energy: -472.949 where: short stacking energy: -204.141 Base-Backbone interact. energy: -0.342 local terms energy: -218.737065 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -613.303294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.303294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.303294 (E_RNA) where: Base-Base interactions energy: -411.628 where: short stacking energy: -198.233 Base-Backbone interact. energy: -1.139 local terms energy: -200.536752 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -42.776 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: 160 Temperature: 1.300000 Total energy: -489.933676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.933676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.933676 (E_RNA) where: Base-Base interactions energy: -292.749 where: short stacking energy: -140.580 Base-Backbone interact. energy: 1.520 local terms energy: -198.704444 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -249.970968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.970968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.970968 (E_RNA) where: Base-Base interactions energy: -90.559 where: short stacking energy: -62.689 Base-Backbone interact. energy: -0.366 local terms energy: -159.045318 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1005.565845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.565845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.565845 (E_RNA) where: Base-Base interactions energy: -699.639 where: short stacking energy: -289.139 Base-Backbone interact. energy: -2.128 local terms energy: -303.798794 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -64.887 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -86.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1001.423772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.423772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.423772 (E_RNA) where: Base-Base interactions energy: -708.594 where: short stacking energy: -281.323 Base-Backbone interact. energy: -0.248 local terms energy: -292.582179 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -82.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -923.813963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.813963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.813963 (E_RNA) where: Base-Base interactions energy: -648.964 where: short stacking energy: -274.544 Base-Backbone interact. energy: -1.766 local terms energy: -273.083980 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -79.144 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: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -893.239358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.239358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.239358 (E_RNA) where: Base-Base interactions energy: -617.492 where: short stacking energy: -267.926 Base-Backbone interact. energy: -0.597 local terms energy: -275.150047 where: bonds (distance) C4'-P energy: -55.956 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -71.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -851.105215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.105215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.105215 (E_RNA) where: Base-Base interactions energy: -580.688 where: short stacking energy: -235.010 Base-Backbone interact. energy: -0.817 local terms energy: -269.599797 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -62.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -856.727640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.727640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.727640 (E_RNA) where: Base-Base interactions energy: -611.880 where: short stacking energy: -232.312 Base-Backbone interact. energy: -1.158 local terms energy: -243.689137 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -62.040 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: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -687.722711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.722711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.722711 (E_RNA) where: Base-Base interactions energy: -454.571 where: short stacking energy: -203.191 Base-Backbone interact. energy: 1.082 local terms energy: -234.233574 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -54.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -630.878344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.878344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.878344 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -184.471 Base-Backbone interact. energy: -2.028 local terms energy: -205.853853 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -41.067 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: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -495.711219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.711219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.711219 (E_RNA) where: Base-Base interactions energy: -287.706 where: short stacking energy: -141.475 Base-Backbone interact. energy: -0.258 local terms energy: -207.747513 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -258.678232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.678232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.678232 (E_RNA) where: Base-Base interactions energy: -108.416 where: short stacking energy: -92.752 Base-Backbone interact. energy: 1.686 local terms energy: -151.947394 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -0.788 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: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1006.614628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.614628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.614628 (E_RNA) where: Base-Base interactions energy: -714.925 where: short stacking energy: -279.277 Base-Backbone interact. energy: -1.412 local terms energy: -290.278220 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -83.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -983.949218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.949218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.949218 (E_RNA) where: Base-Base interactions energy: -694.198 where: short stacking energy: -282.246 Base-Backbone interact. energy: -1.643 local terms energy: -288.108515 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -60.701 flat angles C4'-P-C4' energy: -61.465 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -80.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -937.623375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.623375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.623375 (E_RNA) where: Base-Base interactions energy: -654.466 where: short stacking energy: -264.372 Base-Backbone interact. energy: -1.281 local terms energy: -281.876533 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -78.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -888.779124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.779124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.779124 (E_RNA) where: Base-Base interactions energy: -614.252 where: short stacking energy: -260.200 Base-Backbone interact. energy: 1.285 local terms energy: -275.811732 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -59.864 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -74.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -909.446137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.446137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.446137 (E_RNA) where: Base-Base interactions energy: -647.467 where: short stacking energy: -265.518 Base-Backbone interact. energy: 3.506 local terms energy: -265.485275 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -69.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -864.889834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.889834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.889834 (E_RNA) where: Base-Base interactions energy: -614.562 where: short stacking energy: -224.347 Base-Backbone interact. energy: -1.919 local terms energy: -248.409022 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -63.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -686.316911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.316911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.316911 (E_RNA) where: Base-Base interactions energy: -455.438 where: short stacking energy: -211.062 Base-Backbone interact. energy: 5.312 local terms energy: -236.190658 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -568.063620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.063620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.063620 (E_RNA) where: Base-Base interactions energy: -348.020 where: short stacking energy: -165.495 Base-Backbone interact. energy: 0.225 local terms energy: -220.268566 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -536.945685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.945685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.945685 (E_RNA) where: Base-Base interactions energy: -316.675 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.873 local terms energy: -219.398141 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -239.808568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.808568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.808568 (E_RNA) where: Base-Base interactions energy: -94.998 where: short stacking energy: -79.578 Base-Backbone interact. energy: 0.614 local terms energy: -145.424026 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -1.432 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: 163 Temperature: 0.900000 Total energy: -1004.418938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.418938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.418938 (E_RNA) where: Base-Base interactions energy: -716.303 where: short stacking energy: -284.566 Base-Backbone interact. energy: 0.404 local terms energy: -288.519993 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -82.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -986.863040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.863040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.863040 (E_RNA) where: Base-Base interactions energy: -688.386 where: short stacking energy: -293.384 Base-Backbone interact. energy: -1.966 local terms energy: -296.510866 where: bonds (distance) C4'-P energy: -56.995 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -65.778 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -83.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -942.371553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.371553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.371553 (E_RNA) where: Base-Base interactions energy: -654.378 where: short stacking energy: -260.903 Base-Backbone interact. energy: 1.157 local terms energy: -289.150107 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -57.954 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: -74.187 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -929.273588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.273588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.273588 (E_RNA) where: Base-Base interactions energy: -659.965 where: short stacking energy: -283.405 Base-Backbone interact. energy: -0.459 local terms energy: -268.849442 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -47.689 tors. eta vs tors. theta energy: -74.226 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: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -889.002235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.002235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.002235 (E_RNA) where: Base-Base interactions energy: -599.943 where: short stacking energy: -258.978 Base-Backbone interact. energy: -3.941 local terms energy: -285.118985 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: -78.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -805.369288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.369288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.369288 (E_RNA) where: Base-Base interactions energy: -569.654 where: short stacking energy: -240.918 Base-Backbone interact. energy: -1.480 local terms energy: -234.234358 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -685.668768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.668768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.668768 (E_RNA) where: Base-Base interactions energy: -446.373 where: short stacking energy: -204.987 Base-Backbone interact. energy: 0.576 local terms energy: -239.871306 where: bonds (distance) C4'-P energy: -56.249 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -614.810001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.810001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.810001 (E_RNA) where: Base-Base interactions energy: -399.369 where: short stacking energy: -186.824 Base-Backbone interact. energy: 1.201 local terms energy: -216.642554 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -58.730 flat angles P-C4'-P energy: -34.761 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: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -460.615821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.615821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.615821 (E_RNA) where: Base-Base interactions energy: -275.895 where: short stacking energy: -141.633 Base-Backbone interact. energy: 2.373 local terms energy: -187.094593 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -23.962 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: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -226.686584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.686584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.686584 (E_RNA) where: Base-Base interactions energy: -69.673 where: short stacking energy: -68.629 Base-Backbone interact. energy: -1.235 local terms energy: -155.778680 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: 11.365 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: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1006.949311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.949311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.949311 (E_RNA) where: Base-Base interactions energy: -718.399 where: short stacking energy: -292.653 Base-Backbone interact. energy: 1.760 local terms energy: -290.309648 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -64.800 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -85.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -977.429138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.429138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.429138 (E_RNA) where: Base-Base interactions energy: -692.520 where: short stacking energy: -290.251 Base-Backbone interact. energy: 2.059 local terms energy: -286.968739 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -84.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -948.376240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.376240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.376240 (E_RNA) where: Base-Base interactions energy: -665.715 where: short stacking energy: -273.773 Base-Backbone interact. energy: -2.708 local terms energy: -279.953412 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -44.753 tors. eta vs tors. theta energy: -77.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -923.356708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.356708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.356708 (E_RNA) where: Base-Base interactions energy: -652.743 where: short stacking energy: -269.979 Base-Backbone interact. energy: 1.551 local terms energy: -272.164761 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -74.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -909.664887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.664887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.664887 (E_RNA) where: Base-Base interactions energy: -622.887 where: short stacking energy: -280.070 Base-Backbone interact. energy: 1.850 local terms energy: -288.628715 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -45.083 tors. eta vs tors. theta energy: -83.987 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: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -795.000607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.000607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.000607 (E_RNA) where: Base-Base interactions energy: -557.856 where: short stacking energy: -218.955 Base-Backbone interact. energy: -1.319 local terms energy: -235.825117 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -654.339800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.339800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.339800 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -178.968 Base-Backbone interact. energy: -0.608 local terms energy: -233.653685 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -646.554709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.554709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.554709 (E_RNA) where: Base-Base interactions energy: -435.236 where: short stacking energy: -219.295 Base-Backbone interact. energy: -0.225 local terms energy: -211.094396 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -56.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -467.978818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.978818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.978818 (E_RNA) where: Base-Base interactions energy: -274.457 where: short stacking energy: -138.233 Base-Backbone interact. energy: -0.393 local terms energy: -193.128918 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -269.797387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.797387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.797387 (E_RNA) where: Base-Base interactions energy: -118.559 where: short stacking energy: -64.941 Base-Backbone interact. energy: 0.235 local terms energy: -151.473557 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: 5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1005.249361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.249361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.249361 (E_RNA) where: Base-Base interactions energy: -700.776 where: short stacking energy: -285.432 Base-Backbone interact. energy: -0.662 local terms energy: -303.811304 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -67.358 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -89.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -986.990588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.990588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.990588 (E_RNA) where: Base-Base interactions energy: -696.926 where: short stacking energy: -308.005 Base-Backbone interact. energy: -0.126 local terms energy: -289.939129 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -86.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -939.053587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.053587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.053587 (E_RNA) where: Base-Base interactions energy: -668.781 where: short stacking energy: -272.618 Base-Backbone interact. energy: 0.623 local terms energy: -270.895711 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -77.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -913.079074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.079074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.079074 (E_RNA) where: Base-Base interactions energy: -623.789 where: short stacking energy: -277.906 Base-Backbone interact. energy: -0.656 local terms energy: -288.634271 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -81.129 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: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -898.364493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.364493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.364493 (E_RNA) where: Base-Base interactions energy: -640.133 where: short stacking energy: -257.298 Base-Backbone interact. energy: -0.879 local terms energy: -257.352225 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -76.936 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -818.450783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.450783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.450783 (E_RNA) where: Base-Base interactions energy: -569.143 where: short stacking energy: -226.784 Base-Backbone interact. energy: -1.496 local terms energy: -247.812053 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -55.427 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: 165 Temperature: 1.200000 Total energy: -694.008270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.008270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.008270 (E_RNA) where: Base-Base interactions energy: -493.391 where: short stacking energy: -219.431 Base-Backbone interact. energy: -1.903 local terms energy: -198.714919 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -21.310 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: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -635.015326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.015326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.015326 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -216.250 Base-Backbone interact. energy: -0.503 local terms energy: -216.553201 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -482.492955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.492955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.492955 (E_RNA) where: Base-Base interactions energy: -298.036 where: short stacking energy: -147.568 Base-Backbone interact. energy: 0.396 local terms energy: -184.853232 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -29.670 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: 165 Temperature: 1.350000 Total energy: -230.851978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.851978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.851978 (E_RNA) where: Base-Base interactions energy: -76.912 where: short stacking energy: -76.254 Base-Backbone interact. energy: 1.466 local terms energy: -155.405716 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: 10.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1024.357178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.357178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.357178 (E_RNA) where: Base-Base interactions energy: -733.144 where: short stacking energy: -294.326 Base-Backbone interact. energy: -0.267 local terms energy: -290.946091 where: bonds (distance) C4'-P energy: -56.039 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -85.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -962.965564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.965564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.965564 (E_RNA) where: Base-Base interactions energy: -670.365 where: short stacking energy: -284.118 Base-Backbone interact. energy: -0.616 local terms energy: -291.984275 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -77.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -916.402079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.402079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.402079 (E_RNA) where: Base-Base interactions energy: -631.079 where: short stacking energy: -285.342 Base-Backbone interact. energy: -1.652 local terms energy: -283.670887 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -80.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -895.120879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.120879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.120879 (E_RNA) where: Base-Base interactions energy: -611.577 where: short stacking energy: -267.340 Base-Backbone interact. energy: 7.338 local terms energy: -290.881782 where: bonds (distance) C4'-P energy: -58.920 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -77.480 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: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -915.130884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.130884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.130884 (E_RNA) where: Base-Base interactions energy: -633.779 where: short stacking energy: -261.142 Base-Backbone interact. energy: -0.729 local terms energy: -280.622484 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -63.819 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -76.826 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: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -811.704613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.704613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.704613 (E_RNA) where: Base-Base interactions energy: -543.756 where: short stacking energy: -210.013 Base-Backbone interact. energy: -1.799 local terms energy: -266.149120 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -62.140 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -647.526755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.526755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.526755 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -206.476 Base-Backbone interact. energy: -1.181 local terms energy: -230.083361 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -644.395866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.395866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.395866 (E_RNA) where: Base-Base interactions energy: -426.744 where: short stacking energy: -195.774 Base-Backbone interact. energy: -1.321 local terms energy: -216.331001 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -480.935966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.935966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.935966 (E_RNA) where: Base-Base interactions energy: -287.452 where: short stacking energy: -125.913 Base-Backbone interact. energy: 0.070 local terms energy: -193.554114 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -6.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -235.019348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.019348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.019348 (E_RNA) where: Base-Base interactions energy: -77.299 where: short stacking energy: -52.938 Base-Backbone interact. energy: -1.130 local terms energy: -156.590279 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: 9.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1009.650307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.650307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.650307 (E_RNA) where: Base-Base interactions energy: -700.573 where: short stacking energy: -292.970 Base-Backbone interact. energy: -0.115 local terms energy: -308.962256 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -61.352 flat angles C4'-P-C4' energy: -63.797 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -84.058 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: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -958.778505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.778505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.778505 (E_RNA) where: Base-Base interactions energy: -670.663 where: short stacking energy: -274.975 Base-Backbone interact. energy: 0.977 local terms energy: -289.092964 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -63.002 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -77.972 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: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -926.397195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.397195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.397195 (E_RNA) where: Base-Base interactions energy: -624.885 where: short stacking energy: -276.634 Base-Backbone interact. energy: -1.214 local terms energy: -300.298437 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -82.326 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: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -927.797709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.797709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.797709 (E_RNA) where: Base-Base interactions energy: -642.932 where: short stacking energy: -270.827 Base-Backbone interact. energy: -0.448 local terms energy: -284.416836 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -65.392 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -77.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -873.685325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.685325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.685325 (E_RNA) where: Base-Base interactions energy: -606.298 where: short stacking energy: -274.574 Base-Backbone interact. energy: -0.774 local terms energy: -266.613255 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -63.213 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -77.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -770.311578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.311578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.311578 (E_RNA) where: Base-Base interactions energy: -525.588 where: short stacking energy: -203.226 Base-Backbone interact. energy: -1.067 local terms energy: -243.656215 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -656.891047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.891047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.891047 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -196.277 Base-Backbone interact. energy: 0.361 local terms energy: -239.353067 where: bonds (distance) C4'-P energy: -53.809 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -43.879 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: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -661.105618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.105618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.105618 (E_RNA) where: Base-Base interactions energy: -427.042 where: short stacking energy: -194.206 Base-Backbone interact. energy: -0.656 local terms energy: -233.407464 where: bonds (distance) C4'-P energy: -57.432 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -502.828360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.828360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.828360 (E_RNA) where: Base-Base interactions energy: -295.884 where: short stacking energy: -150.236 Base-Backbone interact. energy: -0.236 local terms energy: -206.708884 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -292.714571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.714571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.714571 (E_RNA) where: Base-Base interactions energy: -144.763 where: short stacking energy: -93.801 Base-Backbone interact. energy: -1.291 local terms energy: -146.659627 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: 0.391 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: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1019.872792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.872792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.872792 (E_RNA) where: Base-Base interactions energy: -713.086 where: short stacking energy: -290.763 Base-Backbone interact. energy: -1.205 local terms energy: -305.581366 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -65.502 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -85.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -948.421159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.421159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.421159 (E_RNA) where: Base-Base interactions energy: -644.169 where: short stacking energy: -275.394 Base-Backbone interact. energy: -2.386 local terms energy: -301.866834 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -58.233 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -52.807 tors. eta vs tors. theta energy: -73.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -911.454682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.454682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.454682 (E_RNA) where: Base-Base interactions energy: -625.207 where: short stacking energy: -276.496 Base-Backbone interact. energy: -0.753 local terms energy: -285.494657 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -79.178 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: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -927.735750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.735750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.735750 (E_RNA) where: Base-Base interactions energy: -643.208 where: short stacking energy: -256.689 Base-Backbone interact. energy: 0.807 local terms energy: -285.334749 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -75.453 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -888.535676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.535676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.535676 (E_RNA) where: Base-Base interactions energy: -627.459 where: short stacking energy: -263.632 Base-Backbone interact. energy: 1.474 local terms energy: -262.551465 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -57.338 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -68.084 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: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -802.787857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.787857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.787857 (E_RNA) where: Base-Base interactions energy: -559.049 where: short stacking energy: -212.123 Base-Backbone interact. energy: -1.036 local terms energy: -242.702831 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -57.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -657.970382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.970382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.970382 (E_RNA) where: Base-Base interactions energy: -440.185 where: short stacking energy: -210.925 Base-Backbone interact. energy: -1.334 local terms energy: -216.451633 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -40.666 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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -612.724230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.724230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.724230 (E_RNA) where: Base-Base interactions energy: -390.059 where: short stacking energy: -191.028 Base-Backbone interact. energy: -0.640 local terms energy: -222.025483 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -46.975 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: 168 Temperature: 1.300000 Total energy: -497.363834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.363834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.363834 (E_RNA) where: Base-Base interactions energy: -306.813 where: short stacking energy: -145.835 Base-Backbone interact. energy: -0.583 local terms energy: -189.968171 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -333.467082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.467082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.467082 (E_RNA) where: Base-Base interactions energy: -179.560 where: short stacking energy: -113.533 Base-Backbone interact. energy: -0.608 local terms energy: -153.299512 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -2.659 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: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1027.641106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.641106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.641106 (E_RNA) where: Base-Base interactions energy: -719.121 where: short stacking energy: -299.839 Base-Backbone interact. energy: -0.810 local terms energy: -307.709683 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -68.792 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -82.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -924.030747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.030747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.030747 (E_RNA) where: Base-Base interactions energy: -664.550 where: short stacking energy: -278.761 Base-Backbone interact. energy: -0.334 local terms energy: -259.146183 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -62.611 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -71.403 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: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -919.437514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.437514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.437514 (E_RNA) where: Base-Base interactions energy: -614.121 where: short stacking energy: -279.891 Base-Backbone interact. energy: 1.190 local terms energy: -306.506101 where: bonds (distance) C4'-P energy: -62.042 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -63.196 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -82.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -924.501849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.501849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.501849 (E_RNA) where: Base-Base interactions energy: -653.614 where: short stacking energy: -261.020 Base-Backbone interact. energy: 2.603 local terms energy: -273.490584 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -59.423 flat angles C4'-P-C4' energy: -61.573 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -67.614 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: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -889.137841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.137841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.137841 (E_RNA) where: Base-Base interactions energy: -629.536 where: short stacking energy: -263.087 Base-Backbone interact. energy: 0.065 local terms energy: -259.666595 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -81.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -792.331934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.331934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.331934 (E_RNA) where: Base-Base interactions energy: -568.962 where: short stacking energy: -215.252 Base-Backbone interact. energy: 0.465 local terms energy: -223.834888 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -681.130354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.130354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.130354 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -219.762 Base-Backbone interact. energy: -1.017 local terms energy: -241.281004 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -58.711 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -56.004 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: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -630.992293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.992293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.992293 (E_RNA) where: Base-Base interactions energy: -397.872 where: short stacking energy: -188.879 Base-Backbone interact. energy: -0.459 local terms energy: -232.661655 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -49.218 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: 169 Temperature: 1.300000 Total energy: -483.521177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.521177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.521177 (E_RNA) where: Base-Base interactions energy: -290.440 where: short stacking energy: -144.790 Base-Backbone interact. energy: 1.279 local terms energy: -194.360130 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -320.384242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.384242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.384242 (E_RNA) where: Base-Base interactions energy: -154.472 where: short stacking energy: -72.225 Base-Backbone interact. energy: -1.569 local terms energy: -164.343043 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -54.355 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -997.897165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.897165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.897165 (E_RNA) where: Base-Base interactions energy: -695.697 where: short stacking energy: -296.963 Base-Backbone interact. energy: -0.752 local terms energy: -301.447729 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -61.354 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -85.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -974.323872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.323872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.323872 (E_RNA) where: Base-Base interactions energy: -667.216 where: short stacking energy: -265.709 Base-Backbone interact. energy: -2.344 local terms energy: -304.764259 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -61.171 flat angles C4'-P-C4' energy: -64.848 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -71.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -949.884695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.884695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.884695 (E_RNA) where: Base-Base interactions energy: -667.939 where: short stacking energy: -286.263 Base-Backbone interact. energy: -0.254 local terms energy: -281.691525 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -78.058 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: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -917.441317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.441317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.441317 (E_RNA) where: Base-Base interactions energy: -630.811 where: short stacking energy: -276.535 Base-Backbone interact. energy: 0.872 local terms energy: -287.502475 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -88.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -878.579662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.579662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.579662 (E_RNA) where: Base-Base interactions energy: -605.249 where: short stacking energy: -237.134 Base-Backbone interact. energy: -1.680 local terms energy: -271.650652 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -59.784 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -68.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -815.681592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.681592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.681592 (E_RNA) where: Base-Base interactions energy: -550.944 where: short stacking energy: -208.502 Base-Backbone interact. energy: 2.024 local terms energy: -266.760781 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -61.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -698.782594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.782594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.782594 (E_RNA) where: Base-Base interactions energy: -463.835 where: short stacking energy: -231.980 Base-Backbone interact. energy: -1.249 local terms energy: -233.698539 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -610.909414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.909414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.909414 (E_RNA) where: Base-Base interactions energy: -378.562 where: short stacking energy: -191.287 Base-Backbone interact. energy: -1.710 local terms energy: -230.637604 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -472.343795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.343795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.343795 (E_RNA) where: Base-Base interactions energy: -285.492 where: short stacking energy: -139.911 Base-Backbone interact. energy: 2.927 local terms energy: -189.777972 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -35.643 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: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -353.992791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.992791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.992791 (E_RNA) where: Base-Base interactions energy: -188.984 where: short stacking energy: -81.141 Base-Backbone interact. energy: 0.183 local terms energy: -165.191520 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -3.016 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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1000.064499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.064499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.064499 (E_RNA) where: Base-Base interactions energy: -699.193 where: short stacking energy: -286.272 Base-Backbone interact. energy: -0.383 local terms energy: -300.489178 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -65.975 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -80.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -958.187788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.187788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.187788 (E_RNA) where: Base-Base interactions energy: -672.781 where: short stacking energy: -272.823 Base-Backbone interact. energy: -2.172 local terms energy: -283.234302 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -45.317 tors. eta vs tors. theta energy: -79.272 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: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -957.389630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.389630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.389630 (E_RNA) where: Base-Base interactions energy: -666.746 where: short stacking energy: -269.690 Base-Backbone interact. energy: -2.557 local terms energy: -288.086649 where: bonds (distance) C4'-P energy: -56.767 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -76.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -904.941452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.941452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.941452 (E_RNA) where: Base-Base interactions energy: -636.814 where: short stacking energy: -265.486 Base-Backbone interact. energy: 1.881 local terms energy: -270.007936 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -67.657 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -67.389 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: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -891.379072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.379072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.379072 (E_RNA) where: Base-Base interactions energy: -613.754 where: short stacking energy: -259.850 Base-Backbone interact. energy: -1.248 local terms energy: -276.377542 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -78.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -818.183906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.183906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.183906 (E_RNA) where: Base-Base interactions energy: -578.274 where: short stacking energy: -237.682 Base-Backbone interact. energy: -1.585 local terms energy: -238.325446 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -63.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -708.234499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.234499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.234499 (E_RNA) where: Base-Base interactions energy: -465.939 where: short stacking energy: -219.542 Base-Backbone interact. energy: -0.521 local terms energy: -241.774449 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -34.431 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: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -677.399628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.399628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.399628 (E_RNA) where: Base-Base interactions energy: -453.553 where: short stacking energy: -220.176 Base-Backbone interact. energy: 5.076 local terms energy: -228.922641 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -492.814582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.814582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.814582 (E_RNA) where: Base-Base interactions energy: -285.913 where: short stacking energy: -127.918 Base-Backbone interact. energy: -0.666 local terms energy: -206.235234 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -327.912315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.912315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.912315 (E_RNA) where: Base-Base interactions energy: -172.547 where: short stacking energy: -105.200 Base-Backbone interact. energy: -1.183 local terms energy: -154.181707 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1012.162744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.162744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.162744 (E_RNA) where: Base-Base interactions energy: -721.949 where: short stacking energy: -293.434 Base-Backbone interact. energy: -0.481 local terms energy: -289.733105 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -61.265 flat angles C4'-P-C4' energy: -62.678 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -76.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -975.718648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.718648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.718648 (E_RNA) where: Base-Base interactions energy: -684.348 where: short stacking energy: -281.240 Base-Backbone interact. energy: 0.440 local terms energy: -291.810727 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -925.656086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.656086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.656086 (E_RNA) where: Base-Base interactions energy: -655.430 where: short stacking energy: -271.119 Base-Backbone interact. energy: 2.216 local terms energy: -272.441997 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -62.612 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -72.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -923.894837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.894837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.894837 (E_RNA) where: Base-Base interactions energy: -661.576 where: short stacking energy: -268.198 Base-Backbone interact. energy: -2.811 local terms energy: -259.508012 where: bonds (distance) C4'-P energy: -55.769 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -73.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -878.132903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.132903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.132903 (E_RNA) where: Base-Base interactions energy: -592.554 where: short stacking energy: -257.371 Base-Backbone interact. energy: -0.173 local terms energy: -285.406111 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -64.501 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -73.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -815.765823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.765823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.765823 (E_RNA) where: Base-Base interactions energy: -549.348 where: short stacking energy: -222.778 Base-Backbone interact. energy: -0.363 local terms energy: -266.055338 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -65.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -710.225697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.225697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.225697 (E_RNA) where: Base-Base interactions energy: -455.092 where: short stacking energy: -202.202 Base-Backbone interact. energy: -0.151 local terms energy: -254.982844 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -55.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -650.551844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.551844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.551844 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -189.852 Base-Backbone interact. energy: -1.104 local terms energy: -222.699916 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -503.830491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.830491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.830491 (E_RNA) where: Base-Base interactions energy: -311.285 where: short stacking energy: -156.109 Base-Backbone interact. energy: 1.369 local terms energy: -193.913916 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -33.406 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: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -248.104963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.104963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.104963 (E_RNA) where: Base-Base interactions energy: -107.072 where: short stacking energy: -76.374 Base-Backbone interact. energy: -0.707 local terms energy: -140.325701 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: 10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1005.828997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.828997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.828997 (E_RNA) where: Base-Base interactions energy: -706.975 where: short stacking energy: -285.623 Base-Backbone interact. energy: -2.704 local terms energy: -296.150013 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -57.804 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -43.040 tors. eta vs tors. theta energy: -74.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -963.933005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.933005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.933005 (E_RNA) where: Base-Base interactions energy: -675.272 where: short stacking energy: -269.574 Base-Backbone interact. energy: -0.117 local terms energy: -288.543676 where: bonds (distance) C4'-P energy: -58.048 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -77.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -941.840172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.840172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.840172 (E_RNA) where: Base-Base interactions energy: -652.090 where: short stacking energy: -277.694 Base-Backbone interact. energy: -0.482 local terms energy: -289.268248 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -68.501 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -79.347 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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -907.105175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.105175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.105175 (E_RNA) where: Base-Base interactions energy: -625.766 where: short stacking energy: -274.891 Base-Backbone interact. energy: 1.038 local terms energy: -282.377388 where: bonds (distance) C4'-P energy: -53.746 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -49.671 tors. eta vs tors. theta energy: -76.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -882.302706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.302706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.302706 (E_RNA) where: Base-Base interactions energy: -625.872 where: short stacking energy: -279.858 Base-Backbone interact. energy: -1.178 local terms energy: -255.252880 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -79.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -815.675571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.675571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.675571 (E_RNA) where: Base-Base interactions energy: -585.368 where: short stacking energy: -236.370 Base-Backbone interact. energy: -1.177 local terms energy: -229.130775 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -53.079 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: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -672.482761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.482761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.482761 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -217.115 Base-Backbone interact. energy: -0.845 local terms energy: -248.061311 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -54.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -654.388736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.388736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.388736 (E_RNA) where: Base-Base interactions energy: -440.060 where: short stacking energy: -187.255 Base-Backbone interact. energy: -2.204 local terms energy: -212.124499 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -51.956 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: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -544.136167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.136167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.136167 (E_RNA) where: Base-Base interactions energy: -356.289 where: short stacking energy: -157.720 Base-Backbone interact. energy: -1.418 local terms energy: -186.429111 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -19.650 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: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -270.282839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.282839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.282839 (E_RNA) where: Base-Base interactions energy: -110.871 where: short stacking energy: -63.587 Base-Backbone interact. energy: -0.654 local terms energy: -158.757833 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: 15.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1024.601662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.601662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.601662 (E_RNA) where: Base-Base interactions energy: -716.193 where: short stacking energy: -298.247 Base-Backbone interact. energy: 0.864 local terms energy: -309.273068 where: bonds (distance) C4'-P energy: -58.237 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -86.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -946.131841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.131841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.131841 (E_RNA) where: Base-Base interactions energy: -653.642 where: short stacking energy: -271.026 Base-Backbone interact. energy: -0.761 local terms energy: -291.729502 where: bonds (distance) C4'-P energy: -59.103 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -81.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -933.941161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.941161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.941161 (E_RNA) where: Base-Base interactions energy: -655.641 where: short stacking energy: -266.409 Base-Backbone interact. energy: -0.027 local terms energy: -278.273421 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -63.837 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -924.729821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.729821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.729821 (E_RNA) where: Base-Base interactions energy: -645.957 where: short stacking energy: -269.537 Base-Backbone interact. energy: -0.862 local terms energy: -277.910641 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -66.137 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -80.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -872.704593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.704593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.704593 (E_RNA) where: Base-Base interactions energy: -602.423 where: short stacking energy: -247.855 Base-Backbone interact. energy: -0.433 local terms energy: -269.849105 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -70.356 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: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -797.631319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.631319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.631319 (E_RNA) where: Base-Base interactions energy: -570.342 where: short stacking energy: -204.642 Base-Backbone interact. energy: 1.425 local terms energy: -228.714258 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -44.342 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: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -650.399921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.399921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.399921 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -202.448 Base-Backbone interact. energy: -1.702 local terms energy: -226.535127 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -655.746643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.746643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.746643 (E_RNA) where: Base-Base interactions energy: -416.152 where: short stacking energy: -197.968 Base-Backbone interact. energy: -0.373 local terms energy: -239.221331 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -498.773979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.773979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.773979 (E_RNA) where: Base-Base interactions energy: -314.106 where: short stacking energy: -141.146 Base-Backbone interact. energy: 2.148 local terms energy: -186.815797 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -252.064361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.064361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.064361 (E_RNA) where: Base-Base interactions energy: -110.743 where: short stacking energy: -67.684 Base-Backbone interact. energy: 0.047 local terms energy: -141.368283 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: 13.323 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: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1021.792903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.792903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.792903 (E_RNA) where: Base-Base interactions energy: -705.845 where: short stacking energy: -284.628 Base-Backbone interact. energy: -1.522 local terms energy: -314.426022 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -71.405 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -90.850 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: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -961.360072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.360072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.360072 (E_RNA) where: Base-Base interactions energy: -675.956 where: short stacking energy: -279.613 Base-Backbone interact. energy: -0.712 local terms energy: -284.691557 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -64.623 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -75.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -951.928311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.928311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.928311 (E_RNA) where: Base-Base interactions energy: -659.479 where: short stacking energy: -279.077 Base-Backbone interact. energy: -0.534 local terms energy: -291.914709 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -62.498 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -85.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -900.542859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.542859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.542859 (E_RNA) where: Base-Base interactions energy: -628.007 where: short stacking energy: -259.625 Base-Backbone interact. energy: -2.532 local terms energy: -270.004094 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -66.663 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -77.176 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: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -890.105261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.105261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.105261 (E_RNA) where: Base-Base interactions energy: -605.432 where: short stacking energy: -265.966 Base-Backbone interact. energy: -0.172 local terms energy: -284.501219 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -85.368 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -807.362641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.362641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.362641 (E_RNA) where: Base-Base interactions energy: -566.079 where: short stacking energy: -226.555 Base-Backbone interact. energy: -0.719 local terms energy: -240.564038 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -686.581440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.581440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.581440 (E_RNA) where: Base-Base interactions energy: -447.863 where: short stacking energy: -223.419 Base-Backbone interact. energy: -0.307 local terms energy: -238.411054 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -604.032980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.032980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.032980 (E_RNA) where: Base-Base interactions energy: -391.541 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.914 local terms energy: -211.577650 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -499.475466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.475466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.475466 (E_RNA) where: Base-Base interactions energy: -286.710 where: short stacking energy: -126.567 Base-Backbone interact. energy: -0.351 local terms energy: -212.414791 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -250.235200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.235200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.235200 (E_RNA) where: Base-Base interactions energy: -97.500 where: short stacking energy: -63.058 Base-Backbone interact. energy: 5.653 local terms energy: -158.388032 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: 9.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1020.020503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.020503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.020503 (E_RNA) where: Base-Base interactions energy: -724.570 where: short stacking energy: -271.189 Base-Backbone interact. energy: -1.404 local terms energy: -294.047233 where: bonds (distance) C4'-P energy: -54.069 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -60.167 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -78.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -955.985202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.985202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.985202 (E_RNA) where: Base-Base interactions energy: -675.242 where: short stacking energy: -279.280 Base-Backbone interact. energy: -0.321 local terms energy: -280.422387 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -76.203 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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -970.080780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.080780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.080780 (E_RNA) where: Base-Base interactions energy: -680.292 where: short stacking energy: -283.481 Base-Backbone interact. energy: -2.368 local terms energy: -287.420621 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -81.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -930.842473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.842473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.842473 (E_RNA) where: Base-Base interactions energy: -647.787 where: short stacking energy: -269.036 Base-Backbone interact. energy: -0.531 local terms energy: -282.524666 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -66.981 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -82.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -874.089197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.089197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.089197 (E_RNA) where: Base-Base interactions energy: -605.707 where: short stacking energy: -268.051 Base-Backbone interact. energy: -1.336 local terms energy: -267.047049 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -77.622 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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -828.040567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.040567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.040567 (E_RNA) where: Base-Base interactions energy: -573.926 where: short stacking energy: -229.811 Base-Backbone interact. energy: -1.324 local terms energy: -252.790623 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -32.855 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: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -715.525294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.525294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.525294 (E_RNA) where: Base-Base interactions energy: -453.251 where: short stacking energy: -226.565 Base-Backbone interact. energy: -0.601 local terms energy: -261.673289 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -65.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -619.787279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.787279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.787279 (E_RNA) where: Base-Base interactions energy: -408.001 where: short stacking energy: -178.088 Base-Backbone interact. energy: -0.715 local terms energy: -211.071814 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -497.662875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.662875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.662875 (E_RNA) where: Base-Base interactions energy: -294.766 where: short stacking energy: -153.188 Base-Backbone interact. energy: 2.788 local terms energy: -205.684188 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -259.035433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.035433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.035433 (E_RNA) where: Base-Base interactions energy: -102.030 where: short stacking energy: -79.353 Base-Backbone interact. energy: -1.430 local terms energy: -155.576025 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: 7.122 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: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1009.732446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.732446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.732446 (E_RNA) where: Base-Base interactions energy: -704.353 where: short stacking energy: -277.650 Base-Backbone interact. energy: -2.964 local terms energy: -302.415037 where: bonds (distance) C4'-P energy: -55.367 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -64.246 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -77.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -992.583509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.583509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.583509 (E_RNA) where: Base-Base interactions energy: -679.464 where: short stacking energy: -287.580 Base-Backbone interact. energy: -2.248 local terms energy: -310.871575 where: bonds (distance) C4'-P energy: -57.847 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -66.312 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -85.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -935.146821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.146821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.146821 (E_RNA) where: Base-Base interactions energy: -649.610 where: short stacking energy: -271.812 Base-Backbone interact. energy: -0.964 local terms energy: -284.572876 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -76.183 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: 177 Temperature: 1.050000 Total energy: -934.550176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.550176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.550176 (E_RNA) where: Base-Base interactions energy: -654.624 where: short stacking energy: -265.320 Base-Backbone interact. energy: -0.549 local terms energy: -279.377170 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -58.688 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -83.300 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: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -873.624651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.624651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.624651 (E_RNA) where: Base-Base interactions energy: -596.670 where: short stacking energy: -257.533 Base-Backbone interact. energy: -1.702 local terms energy: -275.253032 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -60.106 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -79.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -796.837148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.837148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.837148 (E_RNA) where: Base-Base interactions energy: -566.402 where: short stacking energy: -229.113 Base-Backbone interact. energy: -0.905 local terms energy: -229.530205 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -53.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -696.843012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.843012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.843012 (E_RNA) where: Base-Base interactions energy: -454.675 where: short stacking energy: -228.071 Base-Backbone interact. energy: 1.802 local terms energy: -243.970586 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -60.875 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -60.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -616.193259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.193259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.193259 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -178.134 Base-Backbone interact. energy: 1.482 local terms energy: -222.834712 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -56.629 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -509.620685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.620685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.620685 (E_RNA) where: Base-Base interactions energy: -303.521 where: short stacking energy: -151.841 Base-Backbone interact. energy: -1.077 local terms energy: -205.022575 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -27.194 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: 177 Temperature: 1.350000 Total energy: -253.687796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.687796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.687796 (E_RNA) where: Base-Base interactions energy: -81.059 where: short stacking energy: -75.615 Base-Backbone interact. energy: -0.100 local terms energy: -172.528406 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: 5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1011.142581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.142581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.142581 (E_RNA) where: Base-Base interactions energy: -724.972 where: short stacking energy: -303.973 Base-Backbone interact. energy: -1.407 local terms energy: -284.763673 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -85.993 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1003.160537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.160537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.160537 (E_RNA) where: Base-Base interactions energy: -691.430 where: short stacking energy: -267.820 Base-Backbone interact. energy: -0.870 local terms energy: -310.859873 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -67.981 flat angles P-C4'-P energy: -49.451 tors. eta vs tors. theta energy: -75.768 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: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -953.777639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.777639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.777639 (E_RNA) where: Base-Base interactions energy: -674.016 where: short stacking energy: -261.013 Base-Backbone interact. energy: -1.530 local terms energy: -278.231004 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -77.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -890.643463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.643463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.643463 (E_RNA) where: Base-Base interactions energy: -637.333 where: short stacking energy: -257.060 Base-Backbone interact. energy: -0.411 local terms energy: -252.900231 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -60.763 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: 178 Temperature: 1.100000 Total energy: -855.187940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.187940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.187940 (E_RNA) where: Base-Base interactions energy: -595.018 where: short stacking energy: -253.782 Base-Backbone interact. energy: 0.485 local terms energy: -260.655062 where: bonds (distance) C4'-P energy: -57.893 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -65.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -836.922260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.922260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.922260 (E_RNA) where: Base-Base interactions energy: -590.868 where: short stacking energy: -242.370 Base-Backbone interact. energy: -0.885 local terms energy: -245.169410 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -66.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -718.201515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.201515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.201515 (E_RNA) where: Base-Base interactions energy: -489.334 where: short stacking energy: -224.702 Base-Backbone interact. energy: -0.581 local terms energy: -228.286573 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -29.432 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -629.119273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.119273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.119273 (E_RNA) where: Base-Base interactions energy: -425.198 where: short stacking energy: -191.667 Base-Backbone interact. energy: -0.269 local terms energy: -203.651615 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -30.557 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: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -535.562503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.562503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.562503 (E_RNA) where: Base-Base interactions energy: -315.700 where: short stacking energy: -146.442 Base-Backbone interact. energy: -0.979 local terms energy: -218.883972 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -247.080673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.080673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.080673 (E_RNA) where: Base-Base interactions energy: -78.137 where: short stacking energy: -71.051 Base-Backbone interact. energy: -1.036 local terms energy: -167.907519 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: 3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1008.563093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.563093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.563093 (E_RNA) where: Base-Base interactions energy: -707.446 where: short stacking energy: -299.070 Base-Backbone interact. energy: -1.871 local terms energy: -299.246916 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -59.592 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -47.208 tors. eta vs tors. theta energy: -87.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1015.838964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.838964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.838964 (E_RNA) where: Base-Base interactions energy: -719.966 where: short stacking energy: -296.498 Base-Backbone interact. energy: -1.341 local terms energy: -294.531954 where: bonds (distance) C4'-P energy: -57.659 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -86.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -939.324063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.324063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.324063 (E_RNA) where: Base-Base interactions energy: -671.204 where: short stacking energy: -264.948 Base-Backbone interact. energy: -1.033 local terms energy: -267.087570 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -60.885 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -72.916 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: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -908.605938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.605938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.605938 (E_RNA) where: Base-Base interactions energy: -644.692 where: short stacking energy: -257.393 Base-Backbone interact. energy: 1.483 local terms energy: -265.397527 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -48.348 tors. eta vs tors. theta energy: -65.191 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: 179 Temperature: 1.100000 Total energy: -870.915077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.915077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.915077 (E_RNA) where: Base-Base interactions energy: -610.763 where: short stacking energy: -261.616 Base-Backbone interact. energy: 2.320 local terms energy: -262.472096 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -52.296 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -821.095588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.095588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.095588 (E_RNA) where: Base-Base interactions energy: -555.357 where: short stacking energy: -235.704 Base-Backbone interact. energy: -0.710 local terms energy: -265.028479 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -68.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -693.749648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.749648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.749648 (E_RNA) where: Base-Base interactions energy: -457.809 where: short stacking energy: -226.244 Base-Backbone interact. energy: -0.117 local terms energy: -235.823130 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -62.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -625.050575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.050575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.050575 (E_RNA) where: Base-Base interactions energy: -408.710 where: short stacking energy: -174.821 Base-Backbone interact. energy: -1.586 local terms energy: -214.754856 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -43.951 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: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -513.287838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.287838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.287838 (E_RNA) where: Base-Base interactions energy: -313.535 where: short stacking energy: -171.167 Base-Backbone interact. energy: 0.002 local terms energy: -199.754507 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -249.722470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.722470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.722470 (E_RNA) where: Base-Base interactions energy: -96.075 where: short stacking energy: -73.614 Base-Backbone interact. energy: 1.226 local terms energy: -154.872970 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: 10.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1018.405820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.405820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.405820 (E_RNA) where: Base-Base interactions energy: -706.241 where: short stacking energy: -302.598 Base-Backbone interact. energy: -0.984 local terms energy: -311.181435 where: bonds (distance) C4'-P energy: -53.461 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -68.136 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -89.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -993.484142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.484142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.484142 (E_RNA) where: Base-Base interactions energy: -711.704 where: short stacking energy: -276.414 Base-Backbone interact. energy: 0.089 local terms energy: -281.869565 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -82.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -947.718853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.718853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.718853 (E_RNA) where: Base-Base interactions energy: -672.451 where: short stacking energy: -274.016 Base-Backbone interact. energy: 0.912 local terms energy: -276.179801 where: bonds (distance) C4'-P energy: -57.614 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -78.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -920.078664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.078664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.078664 (E_RNA) where: Base-Base interactions energy: -638.454 where: short stacking energy: -271.293 Base-Backbone interact. energy: -1.582 local terms energy: -280.043201 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -58.969 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -67.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -873.111359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.111359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.111359 (E_RNA) where: Base-Base interactions energy: -586.109 where: short stacking energy: -260.479 Base-Backbone interact. energy: -2.198 local terms energy: -284.803950 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -75.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -793.130075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.130075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.130075 (E_RNA) where: Base-Base interactions energy: -536.293 where: short stacking energy: -226.750 Base-Backbone interact. energy: 0.179 local terms energy: -257.016305 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -68.057 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: 180 Temperature: 1.200000 Total energy: -605.187802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.187802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.187802 (E_RNA) where: Base-Base interactions energy: -390.132 where: short stacking energy: -184.792 Base-Backbone interact. energy: 1.460 local terms energy: -216.516232 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -30.934 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: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -649.496075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.496075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.496075 (E_RNA) where: Base-Base interactions energy: -431.610 where: short stacking energy: -201.530 Base-Backbone interact. energy: -0.239 local terms energy: -217.647154 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -494.324607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.324607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.324607 (E_RNA) where: Base-Base interactions energy: -297.145 where: short stacking energy: -159.809 Base-Backbone interact. energy: 2.026 local terms energy: -199.206135 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -29.125 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: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -240.634764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.634764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.634764 (E_RNA) where: Base-Base interactions energy: -79.805 where: short stacking energy: -57.726 Base-Backbone interact. energy: -0.453 local terms energy: -160.376689 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: 0.403 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: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1009.585549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.585549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.585549 (E_RNA) where: Base-Base interactions energy: -701.807 where: short stacking energy: -308.161 Base-Backbone interact. energy: -0.674 local terms energy: -307.104338 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -65.461 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -87.474 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: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -999.252031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.252031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.252031 (E_RNA) where: Base-Base interactions energy: -696.252 where: short stacking energy: -271.555 Base-Backbone interact. energy: -1.441 local terms energy: -301.558527 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -60.643 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -84.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -934.016706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.016706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.016706 (E_RNA) where: Base-Base interactions energy: -646.364 where: short stacking energy: -269.743 Base-Backbone interact. energy: -0.174 local terms energy: -287.478380 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -67.619 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -72.179 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: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -898.122688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.122688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.122688 (E_RNA) where: Base-Base interactions energy: -640.363 where: short stacking energy: -259.259 Base-Backbone interact. energy: 0.259 local terms energy: -258.018072 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -62.653 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -69.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -836.203741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.203741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.203741 (E_RNA) where: Base-Base interactions energy: -574.576 where: short stacking energy: -255.717 Base-Backbone interact. energy: -0.608 local terms energy: -261.019881 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -77.308 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: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -829.152895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.152895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.152895 (E_RNA) where: Base-Base interactions energy: -575.282 where: short stacking energy: -246.213 Base-Backbone interact. energy: -2.474 local terms energy: -251.396232 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -629.806072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.806072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.806072 (E_RNA) where: Base-Base interactions energy: -394.657 where: short stacking energy: -188.718 Base-Backbone interact. energy: 0.945 local terms energy: -236.093776 where: bonds (distance) C4'-P energy: -56.574 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -640.797220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.797220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.797220 (E_RNA) where: Base-Base interactions energy: -415.856 where: short stacking energy: -188.903 Base-Backbone interact. energy: -0.663 local terms energy: -224.277925 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -485.720431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.720431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.720431 (E_RNA) where: Base-Base interactions energy: -265.434 where: short stacking energy: -123.722 Base-Backbone interact. energy: -1.055 local terms energy: -219.231477 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -20.525 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: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -232.904583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.904583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.904583 (E_RNA) where: Base-Base interactions energy: -109.186 where: short stacking energy: -93.590 Base-Backbone interact. energy: 2.758 local terms energy: -126.476626 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: 0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1038.926713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.926713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.926713 (E_RNA) where: Base-Base interactions energy: -720.827 where: short stacking energy: -301.347 Base-Backbone interact. energy: -0.349 local terms energy: -317.750379 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -65.371 flat angles C4'-P-C4' energy: -66.329 flat angles P-C4'-P energy: -45.609 tors. eta vs tors. theta energy: -92.476 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -975.888576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.888576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.888576 (E_RNA) where: Base-Base interactions energy: -683.895 where: short stacking energy: -284.284 Base-Backbone interact. energy: -1.989 local terms energy: -290.004245 where: bonds (distance) C4'-P energy: -53.758 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -66.063 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -79.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -923.392308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.392308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.392308 (E_RNA) where: Base-Base interactions energy: -649.558 where: short stacking energy: -267.071 Base-Backbone interact. energy: -0.847 local terms energy: -272.987192 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -70.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -923.544755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.544755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.544755 (E_RNA) where: Base-Base interactions energy: -637.842 where: short stacking energy: -273.422 Base-Backbone interact. energy: 1.959 local terms energy: -287.662668 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -61.162 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -79.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -896.503673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.503673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.503673 (E_RNA) where: Base-Base interactions energy: -613.727 where: short stacking energy: -247.738 Base-Backbone interact. energy: -0.785 local terms energy: -281.990959 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -81.728 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: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -807.099566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.099566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.099566 (E_RNA) where: Base-Base interactions energy: -550.917 where: short stacking energy: -223.644 Base-Backbone interact. energy: -0.138 local terms energy: -256.044300 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -60.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -674.296476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.296476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.296476 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -220.365 Base-Backbone interact. energy: -0.363 local terms energy: -251.188622 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -623.049138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.049138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.049138 (E_RNA) where: Base-Base interactions energy: -412.459 where: short stacking energy: -191.673 Base-Backbone interact. energy: -2.345 local terms energy: -208.245320 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -538.394894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.394894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.394894 (E_RNA) where: Base-Base interactions energy: -347.987 where: short stacking energy: -164.352 Base-Backbone interact. energy: -1.527 local terms energy: -188.881529 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -258.087290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.087290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.087290 (E_RNA) where: Base-Base interactions energy: -94.864 where: short stacking energy: -89.860 Base-Backbone interact. energy: -0.837 local terms energy: -162.385323 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1027.065788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.065788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.065788 (E_RNA) where: Base-Base interactions energy: -721.453 where: short stacking energy: -313.276 Base-Backbone interact. energy: -0.433 local terms energy: -305.179851 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -59.432 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -89.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -956.449066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.449066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.449066 (E_RNA) where: Base-Base interactions energy: -672.729 where: short stacking energy: -277.346 Base-Backbone interact. energy: -0.546 local terms energy: -283.173349 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -75.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -980.620414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.620414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.620414 (E_RNA) where: Base-Base interactions energy: -680.548 where: short stacking energy: -270.229 Base-Backbone interact. energy: 0.482 local terms energy: -300.554118 where: bonds (distance) C4'-P energy: -60.061 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -63.044 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -84.369 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -928.374853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.374853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.374853 (E_RNA) where: Base-Base interactions energy: -647.283 where: short stacking energy: -261.931 Base-Backbone interact. energy: -2.584 local terms energy: -278.508357 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -69.843 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: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -904.432967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.432967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.432967 (E_RNA) where: Base-Base interactions energy: -621.795 where: short stacking energy: -259.097 Base-Backbone interact. energy: 0.162 local terms energy: -282.799546 where: bonds (distance) C4'-P energy: -57.969 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -78.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -824.217672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.217672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.217672 (E_RNA) where: Base-Base interactions energy: -563.231 where: short stacking energy: -249.328 Base-Backbone interact. energy: -0.770 local terms energy: -260.216840 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -72.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -667.533856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.533856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.533856 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -217.700 Base-Backbone interact. energy: -0.768 local terms energy: -234.872916 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -583.624412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.624412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.624412 (E_RNA) where: Base-Base interactions energy: -368.729 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.608 local terms energy: -214.286969 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -545.545630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.545630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.545630 (E_RNA) where: Base-Base interactions energy: -333.471 where: short stacking energy: -167.095 Base-Backbone interact. energy: -1.039 local terms energy: -211.035673 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -239.504061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.504061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.504061 (E_RNA) where: Base-Base interactions energy: -94.731 where: short stacking energy: -80.208 Base-Backbone interact. energy: -0.243 local terms energy: -144.530837 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: 1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -970.380913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.380913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.380913 (E_RNA) where: Base-Base interactions energy: -678.917 where: short stacking energy: -294.345 Base-Backbone interact. energy: -1.130 local terms energy: -290.333548 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -60.546 flat angles C4'-P-C4' energy: -60.358 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -76.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -998.732577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.732577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.732577 (E_RNA) where: Base-Base interactions energy: -708.526 where: short stacking energy: -315.350 Base-Backbone interact. energy: -0.383 local terms energy: -289.823789 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -90.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -972.132370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.132370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.132370 (E_RNA) where: Base-Base interactions energy: -676.340 where: short stacking energy: -274.447 Base-Backbone interact. energy: -0.406 local terms energy: -295.386045 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -66.853 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -80.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -949.406449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.406449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.406449 (E_RNA) where: Base-Base interactions energy: -663.661 where: short stacking energy: -275.277 Base-Backbone interact. energy: -1.241 local terms energy: -284.504824 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -81.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -886.332215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.332215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.332215 (E_RNA) where: Base-Base interactions energy: -626.511 where: short stacking energy: -253.632 Base-Backbone interact. energy: -1.453 local terms energy: -258.367750 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -62.780 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -71.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -816.190327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.190327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.190327 (E_RNA) where: Base-Base interactions energy: -574.036 where: short stacking energy: -237.341 Base-Backbone interact. energy: -2.103 local terms energy: -240.051402 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -64.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -703.296413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.296413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.296413 (E_RNA) where: Base-Base interactions energy: -464.230 where: short stacking energy: -220.450 Base-Backbone interact. energy: -0.341 local terms energy: -238.725474 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -53.175 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -569.138189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.138189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.138189 (E_RNA) where: Base-Base interactions energy: -358.251 where: short stacking energy: -179.117 Base-Backbone interact. energy: 3.242 local terms energy: -214.129497 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -39.606 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: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -533.599238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.599238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.599238 (E_RNA) where: Base-Base interactions energy: -334.099 where: short stacking energy: -151.944 Base-Backbone interact. energy: 1.080 local terms energy: -200.580288 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -32.458 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: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -244.615250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.615250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.615250 (E_RNA) where: Base-Base interactions energy: -75.833 where: short stacking energy: -60.590 Base-Backbone interact. energy: -0.773 local terms energy: -168.009716 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -37.538 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: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -988.124768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.124768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.124768 (E_RNA) where: Base-Base interactions energy: -688.927 where: short stacking energy: -283.453 Base-Backbone interact. energy: 0.095 local terms energy: -299.292551 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -62.405 flat angles C4'-P-C4' energy: -64.238 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -83.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -999.218955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.218955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.218955 (E_RNA) where: Base-Base interactions energy: -699.925 where: short stacking energy: -302.827 Base-Backbone interact. energy: -2.660 local terms energy: -296.633616 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -60.393 flat angles C4'-P-C4' energy: -61.087 flat angles P-C4'-P energy: -45.536 tors. eta vs tors. theta energy: -86.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -970.169368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.169368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.169368 (E_RNA) where: Base-Base interactions energy: -685.193 where: short stacking energy: -280.892 Base-Backbone interact. energy: 0.617 local terms energy: -285.592760 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -85.288 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: 185 Temperature: 1.050000 Total energy: -939.978991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.978991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.978991 (E_RNA) where: Base-Base interactions energy: -664.534 where: short stacking energy: -270.021 Base-Backbone interact. energy: -0.889 local terms energy: -274.556244 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -56.917 flat angles C4'-P-C4' energy: -60.868 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -78.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -899.372076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.372076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.372076 (E_RNA) where: Base-Base interactions energy: -630.268 where: short stacking energy: -271.873 Base-Backbone interact. energy: 0.813 local terms energy: -269.917642 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -68.776 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -77.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -800.355737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.355737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.355737 (E_RNA) where: Base-Base interactions energy: -558.083 where: short stacking energy: -230.332 Base-Backbone interact. energy: -0.988 local terms energy: -241.284954 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -54.645 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -667.151662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.151662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.151662 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -211.846 Base-Backbone interact. energy: 0.587 local terms energy: -232.011416 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -53.068 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: 185 Temperature: 1.250000 Total energy: -557.511442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.511442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.511442 (E_RNA) where: Base-Base interactions energy: -343.900 where: short stacking energy: -181.849 Base-Backbone interact. energy: -1.073 local terms energy: -212.538065 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -61.247 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -546.931636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.931636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.931636 (E_RNA) where: Base-Base interactions energy: -373.249 where: short stacking energy: -167.479 Base-Backbone interact. energy: -1.132 local terms energy: -172.550593 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -28.202 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: 185 Temperature: 1.350000 Total energy: -237.178342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.178342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.178342 (E_RNA) where: Base-Base interactions energy: -80.740 where: short stacking energy: -70.970 Base-Backbone interact. energy: -2.150 local terms energy: -154.288144 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: 1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1021.258514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.258514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.258514 (E_RNA) where: Base-Base interactions energy: -714.971 where: short stacking energy: -303.008 Base-Backbone interact. energy: -1.289 local terms energy: -304.997830 where: bonds (distance) C4'-P energy: -57.180 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -89.197 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: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -935.115367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.115367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.115367 (E_RNA) where: Base-Base interactions energy: -641.599 where: short stacking energy: -262.075 Base-Backbone interact. energy: -2.139 local terms energy: -291.377188 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -74.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -963.062696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.062696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.062696 (E_RNA) where: Base-Base interactions energy: -679.024 where: short stacking energy: -268.060 Base-Backbone interact. energy: -1.322 local terms energy: -282.717077 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -64.031 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -76.949 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: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -925.405696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.405696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.405696 (E_RNA) where: Base-Base interactions energy: -645.969 where: short stacking energy: -273.697 Base-Backbone interact. energy: 1.891 local terms energy: -281.327621 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -64.274 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -82.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -910.358773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.358773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.358773 (E_RNA) where: Base-Base interactions energy: -632.470 where: short stacking energy: -268.774 Base-Backbone interact. energy: -0.968 local terms energy: -276.920803 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -78.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -820.473735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.473735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.473735 (E_RNA) where: Base-Base interactions energy: -566.635 where: short stacking energy: -235.102 Base-Backbone interact. energy: 0.033 local terms energy: -253.871907 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -694.329997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.329997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.329997 (E_RNA) where: Base-Base interactions energy: -457.452 where: short stacking energy: -222.135 Base-Backbone interact. energy: -0.486 local terms energy: -236.392081 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -55.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -537.231377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.231377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.231377 (E_RNA) where: Base-Base interactions energy: -326.700 where: short stacking energy: -158.051 Base-Backbone interact. energy: 0.473 local terms energy: -211.004530 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -566.507026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.507026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.507026 (E_RNA) where: Base-Base interactions energy: -356.522 where: short stacking energy: -174.908 Base-Backbone interact. energy: -0.410 local terms energy: -209.574943 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -58.801 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -259.065595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.065595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.065595 (E_RNA) where: Base-Base interactions energy: -105.144 where: short stacking energy: -65.091 Base-Backbone interact. energy: -0.037 local terms energy: -153.885298 where: bonds (distance) C4'-P energy: -60.222 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: 11.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1024.678342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.678342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.678342 (E_RNA) where: Base-Base interactions energy: -707.332 where: short stacking energy: -304.459 Base-Backbone interact. energy: -0.381 local terms energy: -316.965298 where: bonds (distance) C4'-P energy: -56.635 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -92.106 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: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -980.979741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.979741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.979741 (E_RNA) where: Base-Base interactions energy: -675.873 where: short stacking energy: -293.401 Base-Backbone interact. energy: -1.052 local terms energy: -304.055158 where: bonds (distance) C4'-P energy: -56.782 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -64.926 flat angles P-C4'-P energy: -43.567 tors. eta vs tors. theta energy: -81.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -929.103082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.103082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.103082 (E_RNA) where: Base-Base interactions energy: -641.228 where: short stacking energy: -271.186 Base-Backbone interact. energy: 0.004 local terms energy: -287.879377 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -62.273 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -80.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -941.045491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.045491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.045491 (E_RNA) where: Base-Base interactions energy: -668.462 where: short stacking energy: -262.174 Base-Backbone interact. energy: -0.370 local terms energy: -272.212764 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -79.704 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: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -884.927984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.927984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.927984 (E_RNA) where: Base-Base interactions energy: -610.559 where: short stacking energy: -243.204 Base-Backbone interact. energy: -1.575 local terms energy: -272.794516 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -70.919 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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -803.824215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.824215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.824215 (E_RNA) where: Base-Base interactions energy: -536.702 where: short stacking energy: -242.341 Base-Backbone interact. energy: -1.533 local terms energy: -265.588503 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -70.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -664.269729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.269729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.269729 (E_RNA) where: Base-Base interactions energy: -447.902 where: short stacking energy: -214.976 Base-Backbone interact. energy: -0.690 local terms energy: -215.677426 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -592.799663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.799663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.799663 (E_RNA) where: Base-Base interactions energy: -383.389 where: short stacking energy: -166.487 Base-Backbone interact. energy: -1.323 local terms energy: -208.087984 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -34.978 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: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -540.728908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.728908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.728908 (E_RNA) where: Base-Base interactions energy: -344.997 where: short stacking energy: -169.746 Base-Backbone interact. energy: 2.497 local terms energy: -198.228063 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -59.597 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -30.888 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: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -264.909538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.909538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.909538 (E_RNA) where: Base-Base interactions energy: -95.844 where: short stacking energy: -56.077 Base-Backbone interact. energy: -0.670 local terms energy: -168.394955 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: 6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1009.541637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.541637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.541637 (E_RNA) where: Base-Base interactions energy: -716.112 where: short stacking energy: -303.526 Base-Backbone interact. energy: 0.862 local terms energy: -294.290797 where: bonds (distance) C4'-P energy: -57.876 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -87.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -982.782285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.782285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.782285 (E_RNA) where: Base-Base interactions energy: -693.405 where: short stacking energy: -259.808 Base-Backbone interact. energy: 0.562 local terms energy: -289.939406 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -65.235 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -72.696 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: 188 Temperature: 1.000000 Total energy: -947.204279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.204279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.204279 (E_RNA) where: Base-Base interactions energy: -664.326 where: short stacking energy: -283.473 Base-Backbone interact. energy: 0.555 local terms energy: -283.433715 where: bonds (distance) C4'-P energy: -60.929 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -79.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -886.825396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.825396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.825396 (E_RNA) where: Base-Base interactions energy: -607.595 where: short stacking energy: -252.804 Base-Backbone interact. energy: -2.650 local terms energy: -276.580028 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -64.501 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -72.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -856.978775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.978775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.978775 (E_RNA) where: Base-Base interactions energy: -605.501 where: short stacking energy: -263.212 Base-Backbone interact. energy: 1.672 local terms energy: -253.149844 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -71.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -819.809199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.809199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.809199 (E_RNA) where: Base-Base interactions energy: -570.991 where: short stacking energy: -241.751 Base-Backbone interact. energy: -0.495 local terms energy: -248.322674 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -65.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -696.205927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.205927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.205927 (E_RNA) where: Base-Base interactions energy: -451.003 where: short stacking energy: -220.477 Base-Backbone interact. energy: 3.058 local terms energy: -248.261243 where: bonds (distance) C4'-P energy: -55.215 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -56.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -585.824282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.824282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.824282 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -177.280 Base-Backbone interact. energy: -0.707 local terms energy: -216.154598 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -44.028 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: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -524.936256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.936256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.936256 (E_RNA) where: Base-Base interactions energy: -321.036 where: short stacking energy: -163.089 Base-Backbone interact. energy: 1.316 local terms energy: -205.215596 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -31.681 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: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -250.818271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.818271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.818271 (E_RNA) where: Base-Base interactions energy: -90.348 where: short stacking energy: -63.557 Base-Backbone interact. energy: 0.393 local terms energy: -160.863054 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1037.388699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.388699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.388699 (E_RNA) where: Base-Base interactions energy: -731.216 where: short stacking energy: -307.123 Base-Backbone interact. energy: -1.240 local terms energy: -304.933476 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -66.747 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -92.182 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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -984.110333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.110333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.110333 (E_RNA) where: Base-Base interactions energy: -698.487 where: short stacking energy: -279.035 Base-Backbone interact. energy: -2.006 local terms energy: -283.618072 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -60.683 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -80.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -929.120548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.120548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.120548 (E_RNA) where: Base-Base interactions energy: -631.647 where: short stacking energy: -271.915 Base-Backbone interact. energy: -0.011 local terms energy: -297.462809 where: bonds (distance) C4'-P energy: -52.776 bonds (distance) P-C4' energy: -59.049 flat angles C4'-P-C4' energy: -60.198 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -84.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -901.979191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.979191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.979191 (E_RNA) where: Base-Base interactions energy: -625.708 where: short stacking energy: -258.434 Base-Backbone interact. energy: -1.161 local terms energy: -275.110234 where: bonds (distance) C4'-P energy: -55.222 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -73.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -885.372388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.372388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.372388 (E_RNA) where: Base-Base interactions energy: -620.602 where: short stacking energy: -259.638 Base-Backbone interact. energy: -0.373 local terms energy: -264.396956 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -66.444 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -814.337670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.337670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.337670 (E_RNA) where: Base-Base interactions energy: -563.597 where: short stacking energy: -239.747 Base-Backbone interact. energy: -1.331 local terms energy: -249.409484 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -62.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -711.792321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.792321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.792321 (E_RNA) where: Base-Base interactions energy: -469.364 where: short stacking energy: -226.196 Base-Backbone interact. energy: -0.778 local terms energy: -241.649716 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -545.719455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.719455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.719455 (E_RNA) where: Base-Base interactions energy: -338.299 where: short stacking energy: -160.678 Base-Backbone interact. energy: -1.240 local terms energy: -206.181212 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -560.925851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.925851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.925851 (E_RNA) where: Base-Base interactions energy: -378.983 where: short stacking energy: -169.408 Base-Backbone interact. energy: 1.069 local terms energy: -183.011790 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -272.249872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.249872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.249872 (E_RNA) where: Base-Base interactions energy: -99.113 where: short stacking energy: -81.695 Base-Backbone interact. energy: -0.108 local terms energy: -173.028496 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1017.574079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.574079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.574079 (E_RNA) where: Base-Base interactions energy: -719.205 where: short stacking energy: -320.499 Base-Backbone interact. energy: -1.264 local terms energy: -297.105793 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -64.964 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -88.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -982.566908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.566908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.566908 (E_RNA) where: Base-Base interactions energy: -687.872 where: short stacking energy: -282.701 Base-Backbone interact. energy: 0.148 local terms energy: -294.843116 where: bonds (distance) C4'-P energy: -64.321 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -77.655 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: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -945.783353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.783353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.783353 (E_RNA) where: Base-Base interactions energy: -653.635 where: short stacking energy: -280.885 Base-Backbone interact. energy: -0.885 local terms energy: -291.262912 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -70.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -911.063717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.063717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.063717 (E_RNA) where: Base-Base interactions energy: -629.733 where: short stacking energy: -263.991 Base-Backbone interact. energy: -3.055 local terms energy: -278.276026 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -59.394 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -76.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -856.835342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.835342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.835342 (E_RNA) where: Base-Base interactions energy: -607.571 where: short stacking energy: -251.742 Base-Backbone interact. energy: 3.487 local terms energy: -252.751898 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -61.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -816.539394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.539394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.539394 (E_RNA) where: Base-Base interactions energy: -555.332 where: short stacking energy: -243.028 Base-Backbone interact. energy: -0.195 local terms energy: -261.013179 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -70.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -660.850181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.850181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.850181 (E_RNA) where: Base-Base interactions energy: -447.217 where: short stacking energy: -235.025 Base-Backbone interact. energy: 0.151 local terms energy: -213.784080 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -62.011 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -579.493464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.493464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493464 (E_RNA) where: Base-Base interactions energy: -354.561 where: short stacking energy: -190.424 Base-Backbone interact. energy: -0.731 local terms energy: -224.201147 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -583.879595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.879595 (E_RNA) where: Base-Base interactions energy: -350.149 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.138 local terms energy: -233.592802 where: bonds (distance) C4'-P energy: -58.601 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -242.205182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.205182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.205182 (E_RNA) where: Base-Base interactions energy: -93.265 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.057 local terms energy: -148.882611 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: 10.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1015.277234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.277234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.277234 (E_RNA) where: Base-Base interactions energy: -708.795 where: short stacking energy: -296.317 Base-Backbone interact. energy: 0.352 local terms energy: -306.833939 where: bonds (distance) C4'-P energy: -59.479 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -81.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -987.186462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.186462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.186462 (E_RNA) where: Base-Base interactions energy: -676.662 where: short stacking energy: -275.555 Base-Backbone interact. energy: -2.038 local terms energy: -308.486788 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -48.050 tors. eta vs tors. theta energy: -83.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -956.282562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.282562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.282562 (E_RNA) where: Base-Base interactions energy: -662.017 where: short stacking energy: -277.022 Base-Backbone interact. energy: -1.358 local terms energy: -292.907568 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -67.657 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -81.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -919.803880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.803880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.803880 (E_RNA) where: Base-Base interactions energy: -648.674 where: short stacking energy: -263.245 Base-Backbone interact. energy: -0.442 local terms energy: -270.687849 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -58.577 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -72.260 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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -886.579580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.579580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.579580 (E_RNA) where: Base-Base interactions energy: -611.897 where: short stacking energy: -263.277 Base-Backbone interact. energy: -0.389 local terms energy: -274.293309 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -64.408 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -76.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -807.319414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.319414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.319414 (E_RNA) where: Base-Base interactions energy: -552.037 where: short stacking energy: -240.488 Base-Backbone interact. energy: -0.404 local terms energy: -254.877854 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -63.182 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: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -674.308383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.308383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.308383 (E_RNA) where: Base-Base interactions energy: -446.855 where: short stacking energy: -205.922 Base-Backbone interact. energy: -0.498 local terms energy: -226.955035 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -47.122 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: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -612.271331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.271331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.271331 (E_RNA) where: Base-Base interactions energy: -384.362 where: short stacking energy: -173.626 Base-Backbone interact. energy: -1.148 local terms energy: -226.761163 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -58.528 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -539.677206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.677206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.677206 (E_RNA) where: Base-Base interactions energy: -341.006 where: short stacking energy: -175.734 Base-Backbone interact. energy: -0.580 local terms energy: -198.090686 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -277.434762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.434762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.434762 (E_RNA) where: Base-Base interactions energy: -107.134 where: short stacking energy: -65.540 Base-Backbone interact. energy: -1.564 local terms energy: -168.737192 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1021.752055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.752055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.752055 (E_RNA) where: Base-Base interactions energy: -711.569 where: short stacking energy: -308.353 Base-Backbone interact. energy: -2.064 local terms energy: -308.118804 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -63.465 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -89.310 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: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -986.381383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.381383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.381383 (E_RNA) where: Base-Base interactions energy: -693.977 where: short stacking energy: -293.094 Base-Backbone interact. energy: 0.363 local terms energy: -292.766749 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -85.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -945.629266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.629266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.629266 (E_RNA) where: Base-Base interactions energy: -660.513 where: short stacking energy: -267.373 Base-Backbone interact. energy: 1.822 local terms energy: -286.937583 where: bonds (distance) C4'-P energy: -56.481 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -62.543 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -75.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -928.285020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.285020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.285020 (E_RNA) where: Base-Base interactions energy: -643.903 where: short stacking energy: -267.492 Base-Backbone interact. energy: -1.651 local terms energy: -282.731410 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -82.239 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: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -874.044076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.044076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.044076 (E_RNA) where: Base-Base interactions energy: -584.339 where: short stacking energy: -221.572 Base-Backbone interact. energy: 0.163 local terms energy: -289.868467 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -73.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -785.097193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.097193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.097193 (E_RNA) where: Base-Base interactions energy: -522.569 where: short stacking energy: -234.170 Base-Backbone interact. energy: -1.015 local terms energy: -261.513132 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -66.333 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: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -664.428062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.428062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.428062 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -210.179 Base-Backbone interact. energy: -0.829 local terms energy: -231.482162 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -63.270 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -40.239 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: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -564.684438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.684438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.684438 (E_RNA) where: Base-Base interactions energy: -353.829 where: short stacking energy: -152.538 Base-Backbone interact. energy: -1.283 local terms energy: -209.572319 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -530.784377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.784377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.784377 (E_RNA) where: Base-Base interactions energy: -334.216 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.615 local terms energy: -195.953348 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -256.762162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.762162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.762162 (E_RNA) where: Base-Base interactions energy: -104.485 where: short stacking energy: -78.990 Base-Backbone interact. energy: -1.086 local terms energy: -151.192022 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: 2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1033.732377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.732377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.732377 (E_RNA) where: Base-Base interactions energy: -711.656 where: short stacking energy: -309.994 Base-Backbone interact. energy: -4.859 local terms energy: -317.217723 where: bonds (distance) C4'-P energy: -61.160 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -92.722 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: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -992.866589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.866589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.866589 (E_RNA) where: Base-Base interactions energy: -710.129 where: short stacking energy: -289.394 Base-Backbone interact. energy: -0.720 local terms energy: -282.016882 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -58.670 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -91.515 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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -934.618436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.618436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.618436 (E_RNA) where: Base-Base interactions energy: -665.700 where: short stacking energy: -270.063 Base-Backbone interact. energy: -0.857 local terms energy: -268.061297 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -75.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -926.530794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.530794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.530794 (E_RNA) where: Base-Base interactions energy: -640.333 where: short stacking energy: -271.083 Base-Backbone interact. energy: -0.074 local terms energy: -286.123104 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -81.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -876.337851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.337851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.337851 (E_RNA) where: Base-Base interactions energy: -621.392 where: short stacking energy: -262.574 Base-Backbone interact. energy: 3.918 local terms energy: -258.863522 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -70.686 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: 193 Temperature: 1.150000 Total energy: -813.678078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.678078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.678078 (E_RNA) where: Base-Base interactions energy: -575.834 where: short stacking energy: -248.738 Base-Backbone interact. energy: -0.037 local terms energy: -237.807597 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -64.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -650.534831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.534831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.534831 (E_RNA) where: Base-Base interactions energy: -432.403 where: short stacking energy: -196.504 Base-Backbone interact. energy: -1.146 local terms energy: -216.985929 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -42.072 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: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -562.292357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.292357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.292357 (E_RNA) where: Base-Base interactions energy: -354.140 where: short stacking energy: -163.729 Base-Backbone interact. energy: -1.656 local terms energy: -206.496084 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -528.536565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.536565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.536565 (E_RNA) where: Base-Base interactions energy: -331.528 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.160 local terms energy: -196.848981 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -257.126033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.126033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.126033 (E_RNA) where: Base-Base interactions energy: -86.445 where: short stacking energy: -61.930 Base-Backbone interact. energy: -0.820 local terms energy: -169.861536 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: 8.691 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: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1003.167994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.167994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.167994 (E_RNA) where: Base-Base interactions energy: -689.236 where: short stacking energy: -280.341 Base-Backbone interact. energy: -1.988 local terms energy: -311.944035 where: bonds (distance) C4'-P energy: -59.514 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -87.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1008.009520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.009520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.009520 (E_RNA) where: Base-Base interactions energy: -694.279 where: short stacking energy: -298.861 Base-Backbone interact. energy: -1.563 local terms energy: -312.166693 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -61.330 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -88.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -940.765449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.765449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.765449 (E_RNA) where: Base-Base interactions energy: -666.059 where: short stacking energy: -269.019 Base-Backbone interact. energy: -0.540 local terms energy: -274.166672 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -76.076 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: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -936.317367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.317367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.317367 (E_RNA) where: Base-Base interactions energy: -659.926 where: short stacking energy: -243.692 Base-Backbone interact. energy: -1.412 local terms energy: -274.978747 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -76.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -870.931122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.931122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.931122 (E_RNA) where: Base-Base interactions energy: -615.192 where: short stacking energy: -251.260 Base-Backbone interact. energy: -0.623 local terms energy: -255.115980 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -65.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -800.801012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.801012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.801012 (E_RNA) where: Base-Base interactions energy: -535.475 where: short stacking energy: -236.543 Base-Backbone interact. energy: 0.802 local terms energy: -266.128404 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -61.686 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -65.794 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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -627.876944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.876944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.876944 (E_RNA) where: Base-Base interactions energy: -383.063 where: short stacking energy: -188.883 Base-Backbone interact. energy: -0.695 local terms energy: -244.118935 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -592.171628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.171628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.171628 (E_RNA) where: Base-Base interactions energy: -374.924 where: short stacking energy: -165.312 Base-Backbone interact. energy: -1.626 local terms energy: -215.621236 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -528.255155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.255155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.255155 (E_RNA) where: Base-Base interactions energy: -322.666 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.370 local terms energy: -205.219058 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -35.112 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: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -254.543279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.543279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.543279 (E_RNA) where: Base-Base interactions energy: -93.501 where: short stacking energy: -78.960 Base-Backbone interact. energy: -0.224 local terms energy: -160.818024 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: 3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -989.825483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.825483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.825483 (E_RNA) where: Base-Base interactions energy: -698.340 where: short stacking energy: -284.978 Base-Backbone interact. energy: -0.045 local terms energy: -291.440790 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -62.348 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -82.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -988.876578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.876578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.876578 (E_RNA) where: Base-Base interactions energy: -699.021 where: short stacking energy: -293.490 Base-Backbone interact. energy: -1.816 local terms energy: -288.040373 where: bonds (distance) C4'-P energy: -53.381 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -80.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -951.244901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.244901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.244901 (E_RNA) where: Base-Base interactions energy: -659.771 where: short stacking energy: -268.082 Base-Backbone interact. energy: -1.261 local terms energy: -290.213725 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -77.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -949.279500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.279500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.279500 (E_RNA) where: Base-Base interactions energy: -658.426 where: short stacking energy: -280.247 Base-Backbone interact. energy: -0.892 local terms energy: -289.961811 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -64.411 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -86.411 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: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -870.211091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.211091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.211091 (E_RNA) where: Base-Base interactions energy: -598.024 where: short stacking energy: -243.013 Base-Backbone interact. energy: -0.177 local terms energy: -272.010652 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -64.932 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: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -802.362943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.362943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.362943 (E_RNA) where: Base-Base interactions energy: -549.141 where: short stacking energy: -245.536 Base-Backbone interact. energy: 0.416 local terms energy: -253.637387 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -67.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -628.822545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.822545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.822545 (E_RNA) where: Base-Base interactions energy: -407.502 where: short stacking energy: -176.363 Base-Backbone interact. energy: -0.300 local terms energy: -221.020652 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -571.275689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.275689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275689 (E_RNA) where: Base-Base interactions energy: -362.729 where: short stacking energy: -181.704 Base-Backbone interact. energy: 0.678 local terms energy: -209.224883 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -551.702086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.702086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.702086 (E_RNA) where: Base-Base interactions energy: -361.892 where: short stacking energy: -175.562 Base-Backbone interact. energy: 2.267 local terms energy: -192.076233 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -242.269725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.269725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.269725 (E_RNA) where: Base-Base interactions energy: -108.190 where: short stacking energy: -61.512 Base-Backbone interact. energy: 2.451 local terms energy: -136.530503 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: 4.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1003.063974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.063974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.063974 (E_RNA) where: Base-Base interactions energy: -708.604 where: short stacking energy: -294.499 Base-Backbone interact. energy: -1.078 local terms energy: -293.381748 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -61.949 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -86.894 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -985.549941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.549941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.549941 (E_RNA) where: Base-Base interactions energy: -701.744 where: short stacking energy: -286.756 Base-Backbone interact. energy: -0.348 local terms energy: -283.457861 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -60.658 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -83.662 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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -960.721580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.721580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.721580 (E_RNA) where: Base-Base interactions energy: -665.898 where: short stacking energy: -273.950 Base-Backbone interact. energy: -0.649 local terms energy: -294.174884 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -64.763 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -88.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -940.309056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.309056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.309056 (E_RNA) where: Base-Base interactions energy: -663.827 where: short stacking energy: -247.733 Base-Backbone interact. energy: -0.210 local terms energy: -276.271461 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -73.315 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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -841.246154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.246154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.246154 (E_RNA) where: Base-Base interactions energy: -591.003 where: short stacking energy: -250.256 Base-Backbone interact. energy: -0.482 local terms energy: -249.760898 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -57.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -797.205270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.205270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.205270 (E_RNA) where: Base-Base interactions energy: -550.223 where: short stacking energy: -246.979 Base-Backbone interact. energy: -0.979 local terms energy: -246.003115 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -65.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -619.710776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.710776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.710776 (E_RNA) where: Base-Base interactions energy: -398.981 where: short stacking energy: -193.415 Base-Backbone interact. energy: 1.003 local terms energy: -221.732906 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -29.732 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: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -572.322230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.322230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.322230 (E_RNA) where: Base-Base interactions energy: -344.420 where: short stacking energy: -184.599 Base-Backbone interact. energy: 1.417 local terms energy: -229.319333 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -564.602172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.602172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.602172 (E_RNA) where: Base-Base interactions energy: -343.008 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.034 local terms energy: -221.559569 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -239.542712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.542712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.542712 (E_RNA) where: Base-Base interactions energy: -98.473 where: short stacking energy: -78.867 Base-Backbone interact. energy: 0.029 local terms energy: -141.098720 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1028.550885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.550885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.550885 (E_RNA) where: Base-Base interactions energy: -711.701 where: short stacking energy: -317.051 Base-Backbone interact. energy: 0.090 local terms energy: -316.939576 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -61.337 flat angles C4'-P-C4' energy: -64.946 flat angles P-C4'-P energy: -45.499 tors. eta vs tors. theta energy: -95.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -976.880108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.880108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.880108 (E_RNA) where: Base-Base interactions energy: -690.327 where: short stacking energy: -285.905 Base-Backbone interact. energy: -1.401 local terms energy: -285.152789 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -43.567 tors. eta vs tors. theta energy: -75.664 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -967.478923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.478923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.478923 (E_RNA) where: Base-Base interactions energy: -668.402 where: short stacking energy: -262.316 Base-Backbone interact. energy: -1.928 local terms energy: -297.149817 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -60.449 flat angles C4'-P-C4' energy: -63.550 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -82.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -887.096318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.096318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.096318 (E_RNA) where: Base-Base interactions energy: -621.645 where: short stacking energy: -259.819 Base-Backbone interact. energy: -1.488 local terms energy: -263.963178 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -64.247 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -903.825900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.825900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.825900 (E_RNA) where: Base-Base interactions energy: -624.619 where: short stacking energy: -254.567 Base-Backbone interact. energy: 3.489 local terms energy: -282.695283 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -74.757 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -825.117680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.117680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.117680 (E_RNA) where: Base-Base interactions energy: -562.129 where: short stacking energy: -246.876 Base-Backbone interact. energy: -0.893 local terms energy: -262.094934 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -71.961 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: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -639.906959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.906959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.906959 (E_RNA) where: Base-Base interactions energy: -416.800 where: short stacking energy: -178.199 Base-Backbone interact. energy: -0.691 local terms energy: -222.416317 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -588.507874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.507874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.507874 (E_RNA) where: Base-Base interactions energy: -387.231 where: short stacking energy: -159.438 Base-Backbone interact. energy: 0.709 local terms energy: -201.985517 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -522.975900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.975900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.975900 (E_RNA) where: Base-Base interactions energy: -326.082 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.295 local terms energy: -196.599184 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -23.261 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: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -240.680428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.680428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.680428 (E_RNA) where: Base-Base interactions energy: -96.659 where: short stacking energy: -71.497 Base-Backbone interact. energy: 0.645 local terms energy: -144.666470 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: 4.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1036.987072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.987072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.987072 (E_RNA) where: Base-Base interactions energy: -725.219 where: short stacking energy: -305.924 Base-Backbone interact. energy: -0.671 local terms energy: -311.097783 where: bonds (distance) C4'-P energy: -55.066 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -63.336 flat angles P-C4'-P energy: -45.551 tors. eta vs tors. theta energy: -87.351 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: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -981.481329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.481329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.481329 (E_RNA) where: Base-Base interactions energy: -679.409 where: short stacking energy: -290.607 Base-Backbone interact. energy: -0.386 local terms energy: -301.685768 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -65.948 flat angles P-C4'-P energy: -50.461 tors. eta vs tors. theta energy: -82.987 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -961.166093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.166093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.166093 (E_RNA) where: Base-Base interactions energy: -672.438 where: short stacking energy: -263.330 Base-Backbone interact. energy: 0.241 local terms energy: -288.969225 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -66.727 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -76.357 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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -890.108922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.108922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.108922 (E_RNA) where: Base-Base interactions energy: -621.101 where: short stacking energy: -259.183 Base-Backbone interact. energy: 1.821 local terms energy: -270.828827 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -72.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -902.271709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.271709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.271709 (E_RNA) where: Base-Base interactions energy: -632.477 where: short stacking energy: -246.041 Base-Backbone interact. energy: -1.694 local terms energy: -268.101160 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -56.231 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -72.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -806.518390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.518390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.518390 (E_RNA) where: Base-Base interactions energy: -543.424 where: short stacking energy: -226.816 Base-Backbone interact. energy: -0.787 local terms energy: -262.307412 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -71.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -641.473748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.473748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.473748 (E_RNA) where: Base-Base interactions energy: -408.989 where: short stacking energy: -200.706 Base-Backbone interact. energy: 2.444 local terms energy: -234.928206 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -568.927292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.927292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.927292 (E_RNA) where: Base-Base interactions energy: -371.215 where: short stacking energy: -173.128 Base-Backbone interact. energy: 1.818 local terms energy: -199.530152 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -541.174026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.174026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.174026 (E_RNA) where: Base-Base interactions energy: -328.469 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.516 local terms energy: -212.189492 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -234.593753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.593753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.593753 (E_RNA) where: Base-Base interactions energy: -91.971 where: short stacking energy: -71.554 Base-Backbone interact. energy: 0.187 local terms energy: -142.809982 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: 6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1022.110539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.110539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.110539 (E_RNA) where: Base-Base interactions energy: -707.438 where: short stacking energy: -297.747 Base-Backbone interact. energy: 0.304 local terms energy: -314.976270 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -67.451 flat angles P-C4'-P energy: -50.863 tors. eta vs tors. theta energy: -88.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -984.647064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.647064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.647064 (E_RNA) where: Base-Base interactions energy: -695.531 where: short stacking energy: -280.246 Base-Backbone interact. energy: -1.791 local terms energy: -287.325238 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -79.971 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: 199 Temperature: 1.000000 Total energy: -955.545502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.545502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.545502 (E_RNA) where: Base-Base interactions energy: -656.209 where: short stacking energy: -275.796 Base-Backbone interact. energy: -0.581 local terms energy: -298.756113 where: bonds (distance) C4'-P energy: -62.427 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -61.966 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -81.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -902.883667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.883667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.883667 (E_RNA) where: Base-Base interactions energy: -628.965 where: short stacking energy: -259.411 Base-Backbone interact. energy: -1.977 local terms energy: -271.941016 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -75.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -878.454241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.454241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.454241 (E_RNA) where: Base-Base interactions energy: -611.098 where: short stacking energy: -254.577 Base-Backbone interact. energy: 0.697 local terms energy: -268.053205 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -66.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -807.759052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.759052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.759052 (E_RNA) where: Base-Base interactions energy: -569.395 where: short stacking energy: -240.997 Base-Backbone interact. energy: -0.959 local terms energy: -237.404489 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -60.223 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: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -670.032775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.032775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.032775 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -212.854 Base-Backbone interact. energy: -0.887 local terms energy: -240.281414 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -52.007 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: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -596.746558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.746558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.746558 (E_RNA) where: Base-Base interactions energy: -377.955 where: short stacking energy: -178.001 Base-Backbone interact. energy: -0.213 local terms energy: -218.578351 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -555.332013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.332013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.332013 (E_RNA) where: Base-Base interactions energy: -362.400 where: short stacking energy: -186.452 Base-Backbone interact. energy: 6.135 local terms energy: -199.066802 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -259.026275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.026275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.026275 (E_RNA) where: Base-Base interactions energy: -94.857 where: short stacking energy: -59.427 Base-Backbone interact. energy: -0.318 local terms energy: -163.851620 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -60.895 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: 10.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1030.917319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.917319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.917319 (E_RNA) where: Base-Base interactions energy: -719.560 where: short stacking energy: -313.129 Base-Backbone interact. energy: -2.559 local terms energy: -308.798842 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -60.145 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -88.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -991.767711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.767711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.767711 (E_RNA) where: Base-Base interactions energy: -695.667 where: short stacking energy: -283.790 Base-Backbone interact. energy: -0.957 local terms energy: -295.143786 where: bonds (distance) C4'-P energy: -58.137 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -64.395 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -83.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -941.939624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.939624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.939624 (E_RNA) where: Base-Base interactions energy: -652.238 where: short stacking energy: -280.148 Base-Backbone interact. energy: -0.080 local terms energy: -289.621420 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -82.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -921.078409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.078409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.078409 (E_RNA) where: Base-Base interactions energy: -622.636 where: short stacking energy: -268.444 Base-Backbone interact. energy: 2.389 local terms energy: -300.831948 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -68.909 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -84.860 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: 200 Temperature: 1.100000 Total energy: -895.611933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.611933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.611933 (E_RNA) where: Base-Base interactions energy: -625.556 where: short stacking energy: -263.355 Base-Backbone interact. energy: -1.199 local terms energy: -268.856451 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -51.768 tors. eta vs tors. theta energy: -75.886 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: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -800.638693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.638693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.638693 (E_RNA) where: Base-Base interactions energy: -558.322 where: short stacking energy: -228.400 Base-Backbone interact. energy: 2.173 local terms energy: -244.489763 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -665.548927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.548927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.548927 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -186.462 Base-Backbone interact. energy: -0.908 local terms energy: -238.730874 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -582.397982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.397982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.397982 (E_RNA) where: Base-Base interactions energy: -357.401 where: short stacking energy: -152.871 Base-Backbone interact. energy: -1.415 local terms energy: -223.582639 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -39.309 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: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -521.789145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.789145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.789145 (E_RNA) where: Base-Base interactions energy: -337.356 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.228 local terms energy: -184.205042 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -241.815304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.815304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.815304 (E_RNA) where: Base-Base interactions energy: -97.173 where: short stacking energy: -79.164 Base-Backbone interact. energy: 4.890 local terms energy: -149.532116 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: 13.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1016.652561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.652561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.652561 (E_RNA) where: Base-Base interactions energy: -704.152 where: short stacking energy: -293.499 Base-Backbone interact. energy: -1.161 local terms energy: -311.340410 where: bonds (distance) C4'-P energy: -57.276 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -84.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -970.940020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.940020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.940020 (E_RNA) where: Base-Base interactions energy: -678.766 where: short stacking energy: -281.573 Base-Backbone interact. energy: 1.040 local terms energy: -293.214137 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -61.601 flat angles P-C4'-P energy: -45.110 tors. eta vs tors. theta energy: -82.478 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: 201 Temperature: 1.000000 Total energy: -964.237125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.237125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.237125 (E_RNA) where: Base-Base interactions energy: -666.975 where: short stacking energy: -296.816 Base-Backbone interact. energy: 0.934 local terms energy: -298.196020 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -87.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -914.046863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.046863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.046863 (E_RNA) where: Base-Base interactions energy: -622.546 where: short stacking energy: -245.876 Base-Backbone interact. energy: -0.100 local terms energy: -291.400763 where: bonds (distance) C4'-P energy: -59.283 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -79.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -891.436226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.436226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.436226 (E_RNA) where: Base-Base interactions energy: -627.399 where: short stacking energy: -255.899 Base-Backbone interact. energy: 0.571 local terms energy: -264.607787 where: bonds (distance) C4'-P energy: -57.750 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -66.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -794.397429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.397429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.397429 (E_RNA) where: Base-Base interactions energy: -562.914 where: short stacking energy: -231.876 Base-Backbone interact. energy: 0.664 local terms energy: -232.147643 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -61.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -683.699615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.699615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.699615 (E_RNA) where: Base-Base interactions energy: -456.485 where: short stacking energy: -225.692 Base-Backbone interact. energy: -2.037 local terms energy: -225.177200 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -558.014854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.014854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.014854 (E_RNA) where: Base-Base interactions energy: -350.594 where: short stacking energy: -180.520 Base-Backbone interact. energy: -1.258 local terms energy: -206.163050 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -496.354092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.354092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.354092 (E_RNA) where: Base-Base interactions energy: -296.966 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.737 local terms energy: -198.651814 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -253.006517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.006517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.006517 (E_RNA) where: Base-Base interactions energy: -110.958 where: short stacking energy: -92.927 Base-Backbone interact. energy: -2.491 local terms energy: -139.557832 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -1.989 tors. eta vs tors. theta energy: 3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1022.271326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.271326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.271326 (E_RNA) where: Base-Base interactions energy: -701.917 where: short stacking energy: -300.416 Base-Backbone interact. energy: -1.953 local terms energy: -318.401688 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -63.427 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -44.513 tors. eta vs tors. theta energy: -91.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -962.724215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.724215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.724215 (E_RNA) where: Base-Base interactions energy: -657.480 where: short stacking energy: -276.905 Base-Backbone interact. energy: -2.810 local terms energy: -302.434361 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -66.270 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -76.424 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: 202 Temperature: 1.000000 Total energy: -975.392032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.392032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.392032 (E_RNA) where: Base-Base interactions energy: -675.032 where: short stacking energy: -291.309 Base-Backbone interact. energy: -0.617 local terms energy: -299.743681 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -44.107 tors. eta vs tors. theta energy: -89.164 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: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -903.881714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.881714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.881714 (E_RNA) where: Base-Base interactions energy: -640.315 where: short stacking energy: -257.788 Base-Backbone interact. energy: 5.629 local terms energy: -269.196257 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -75.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -826.633866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.633866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.633866 (E_RNA) where: Base-Base interactions energy: -572.148 where: short stacking energy: -240.037 Base-Backbone interact. energy: -0.613 local terms energy: -253.873046 where: bonds (distance) C4'-P energy: -55.887 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -62.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -860.102656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.102656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.102656 (E_RNA) where: Base-Base interactions energy: -614.227 where: short stacking energy: -232.733 Base-Backbone interact. energy: -2.290 local terms energy: -243.585385 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -33.788 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: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -664.091306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.091306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.091306 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -200.424 Base-Backbone interact. energy: -0.961 local terms energy: -230.652929 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -34.199 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: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -569.600655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.600655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.600655 (E_RNA) where: Base-Base interactions energy: -347.593 where: short stacking energy: -180.261 Base-Backbone interact. energy: -0.151 local terms energy: -221.856154 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -47.589 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: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -461.956901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.956901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.956901 (E_RNA) where: Base-Base interactions energy: -278.221 where: short stacking energy: -149.665 Base-Backbone interact. energy: -2.433 local terms energy: -181.302710 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -27.748 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: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -224.873563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.873563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.873563 (E_RNA) where: Base-Base interactions energy: -98.379 where: short stacking energy: -71.541 Base-Backbone interact. energy: -1.629 local terms energy: -124.866256 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: 19.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1028.869128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.869128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.869128 (E_RNA) where: Base-Base interactions energy: -712.582 where: short stacking energy: -306.606 Base-Backbone interact. energy: -1.384 local terms energy: -314.902986 where: bonds (distance) C4'-P energy: -56.297 bonds (distance) P-C4' energy: -56.756 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -50.383 tors. eta vs tors. theta energy: -92.350 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: 203 Temperature: 0.950000 Total energy: -981.600284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.600284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.600284 (E_RNA) where: Base-Base interactions energy: -675.642 where: short stacking energy: -274.847 Base-Backbone interact. energy: 0.278 local terms energy: -306.236805 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -65.181 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -88.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -969.281341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.281341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.281341 (E_RNA) where: Base-Base interactions energy: -679.194 where: short stacking energy: -275.833 Base-Backbone interact. energy: -0.610 local terms energy: -289.477139 where: bonds (distance) C4'-P energy: -60.471 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -80.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -922.987100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.987100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.987100 (E_RNA) where: Base-Base interactions energy: -628.435 where: short stacking energy: -267.211 Base-Backbone interact. energy: 1.094 local terms energy: -295.646449 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -58.791 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -75.296 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -848.730397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.730397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.730397 (E_RNA) where: Base-Base interactions energy: -577.105 where: short stacking energy: -246.016 Base-Backbone interact. energy: -1.898 local terms energy: -269.727139 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -66.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -825.813066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.813066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.813066 (E_RNA) where: Base-Base interactions energy: -609.536 where: short stacking energy: -256.594 Base-Backbone interact. energy: 1.599 local terms energy: -217.875841 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -73.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -730.140323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.140323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.140323 (E_RNA) where: Base-Base interactions energy: -473.107 where: short stacking energy: -222.481 Base-Backbone interact. energy: 2.126 local terms energy: -259.158861 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -59.154 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -66.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -513.561171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.561171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.561171 (E_RNA) where: Base-Base interactions energy: -327.858 where: short stacking energy: -153.251 Base-Backbone interact. energy: 1.476 local terms energy: -187.178457 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -496.430402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.430402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.430402 (E_RNA) where: Base-Base interactions energy: -288.502 where: short stacking energy: -144.310 Base-Backbone interact. energy: -0.586 local terms energy: -207.342428 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -31.016 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: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -264.369093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.369093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.369093 (E_RNA) where: Base-Base interactions energy: -93.509 where: short stacking energy: -92.116 Base-Backbone interact. energy: 0.123 local terms energy: -170.982860 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -4.627 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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1031.487143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.487143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.487143 (E_RNA) where: Base-Base interactions energy: -721.107 where: short stacking energy: -328.745 Base-Backbone interact. energy: -2.312 local terms energy: -308.068290 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -66.182 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -86.167 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: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -976.213454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.213454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.213454 (E_RNA) where: Base-Base interactions energy: -676.702 where: short stacking energy: -284.373 Base-Backbone interact. energy: -0.537 local terms energy: -298.974692 where: bonds (distance) C4'-P energy: -54.483 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -46.423 tors. eta vs tors. theta energy: -76.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -965.691588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.691588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.691588 (E_RNA) where: Base-Base interactions energy: -686.939 where: short stacking energy: -266.716 Base-Backbone interact. energy: -0.678 local terms energy: -278.074927 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -80.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -935.666578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.666578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.666578 (E_RNA) where: Base-Base interactions energy: -649.189 where: short stacking energy: -282.715 Base-Backbone interact. energy: -2.811 local terms energy: -283.666115 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -57.168 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -82.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -831.157944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.157944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.157944 (E_RNA) where: Base-Base interactions energy: -567.133 where: short stacking energy: -252.329 Base-Backbone interact. energy: -2.385 local terms energy: -261.639580 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -63.345 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: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -803.854611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.854611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.854611 (E_RNA) where: Base-Base interactions energy: -559.646 where: short stacking energy: -233.821 Base-Backbone interact. energy: -0.307 local terms energy: -243.902531 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -61.279 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: 204 Temperature: 1.200000 Total energy: -723.116454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.116454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.116454 (E_RNA) where: Base-Base interactions energy: -465.948 where: short stacking energy: -207.697 Base-Backbone interact. energy: -0.130 local terms energy: -257.038069 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -537.630076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.630076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.630076 (E_RNA) where: Base-Base interactions energy: -340.450 where: short stacking energy: -173.244 Base-Backbone interact. energy: -0.450 local terms energy: -196.730621 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -476.460850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.460850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.460850 (E_RNA) where: Base-Base interactions energy: -269.552 where: short stacking energy: -131.844 Base-Backbone interact. energy: -0.254 local terms energy: -206.654681 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -255.060962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.060962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.060962 (E_RNA) where: Base-Base interactions energy: -98.070 where: short stacking energy: -60.156 Base-Backbone interact. energy: 0.996 local terms energy: -157.987241 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -58.589 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: 15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1025.528346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.528346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.528346 (E_RNA) where: Base-Base interactions energy: -720.680 where: short stacking energy: -305.579 Base-Backbone interact. energy: -2.925 local terms energy: -301.922925 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -91.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -984.825702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.825702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.825702 (E_RNA) where: Base-Base interactions energy: -698.774 where: short stacking energy: -266.353 Base-Backbone interact. energy: 0.338 local terms energy: -286.390090 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -63.534 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -74.235 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: 205 Temperature: 1.000000 Total energy: -943.609189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.609189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.609189 (E_RNA) where: Base-Base interactions energy: -662.453 where: short stacking energy: -257.702 Base-Backbone interact. energy: -1.324 local terms energy: -279.832221 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -49.005 tors. eta vs tors. theta energy: -79.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -915.829540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.829540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.829540 (E_RNA) where: Base-Base interactions energy: -641.107 where: short stacking energy: -265.374 Base-Backbone interact. energy: -1.240 local terms energy: -273.482692 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -75.175 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: 205 Temperature: 1.100000 Total energy: -801.544844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.544844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.544844 (E_RNA) where: Base-Base interactions energy: -551.538 where: short stacking energy: -239.899 Base-Backbone interact. energy: -0.360 local terms energy: -249.646666 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -58.309 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -60.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -811.236786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.236786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.236786 (E_RNA) where: Base-Base interactions energy: -558.776 where: short stacking energy: -217.343 Base-Backbone interact. energy: 2.044 local terms energy: -254.504786 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -59.332 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -694.328105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.328105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.328105 (E_RNA) where: Base-Base interactions energy: -448.108 where: short stacking energy: -220.536 Base-Backbone interact. energy: -0.324 local terms energy: -245.896107 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -54.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -510.796415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.796415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.796415 (E_RNA) where: Base-Base interactions energy: -311.588 where: short stacking energy: -154.646 Base-Backbone interact. energy: -0.811 local terms energy: -198.397485 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -65.330 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -23.265 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: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -464.544958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.544958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.544958 (E_RNA) where: Base-Base interactions energy: -284.136 where: short stacking energy: -136.914 Base-Backbone interact. energy: 1.242 local terms energy: -181.651035 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -11.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -226.743256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.743256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.743256 (E_RNA) where: Base-Base interactions energy: -71.490 where: short stacking energy: -49.060 Base-Backbone interact. energy: -1.196 local terms energy: -154.056449 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: 19.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1012.829197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.829197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.829197 (E_RNA) where: Base-Base interactions energy: -698.759 where: short stacking energy: -280.398 Base-Backbone interact. energy: -2.122 local terms energy: -311.948366 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -66.480 flat angles C4'-P-C4' energy: -68.431 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -84.698 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: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1022.750810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.750810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.750810 (E_RNA) where: Base-Base interactions energy: -700.963 where: short stacking energy: -309.379 Base-Backbone interact. energy: 0.727 local terms energy: -322.514811 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -60.147 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -93.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -926.587490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.587490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.587490 (E_RNA) where: Base-Base interactions energy: -628.995 where: short stacking energy: -274.169 Base-Backbone interact. energy: 1.442 local terms energy: -299.034599 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -46.438 tors. eta vs tors. theta energy: -83.741 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: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -898.376708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.376708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.376708 (E_RNA) where: Base-Base interactions energy: -618.792 where: short stacking energy: -246.901 Base-Backbone interact. energy: 0.175 local terms energy: -279.760211 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -58.089 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -860.998382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.998382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.998382 (E_RNA) where: Base-Base interactions energy: -603.648 where: short stacking energy: -248.088 Base-Backbone interact. energy: -0.723 local terms energy: -256.627070 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -66.933 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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -788.919431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.919431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.919431 (E_RNA) where: Base-Base interactions energy: -526.239 where: short stacking energy: -221.962 Base-Backbone interact. energy: -0.729 local terms energy: -261.951669 where: bonds (distance) C4'-P energy: -57.044 bonds (distance) P-C4' energy: -62.804 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -674.929014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.929014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.929014 (E_RNA) where: Base-Base interactions energy: -431.997 where: short stacking energy: -190.744 Base-Backbone interact. energy: -2.379 local terms energy: -240.552420 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -520.038235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.038235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.038235 (E_RNA) where: Base-Base interactions energy: -316.711 where: short stacking energy: -160.467 Base-Backbone interact. energy: 1.031 local terms energy: -204.358032 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -418.910887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.910887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.910887 (E_RNA) where: Base-Base interactions energy: -248.281 where: short stacking energy: -104.639 Base-Backbone interact. energy: 0.993 local terms energy: -171.623069 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -2.183 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: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -240.650392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.650392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.650392 (E_RNA) where: Base-Base interactions energy: -92.211 where: short stacking energy: -69.956 Base-Backbone interact. energy: -2.389 local terms energy: -146.050270 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: 12.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1001.556711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.556711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.556711 (E_RNA) where: Base-Base interactions energy: -707.640 where: short stacking energy: -269.400 Base-Backbone interact. energy: -3.184 local terms energy: -290.732746 where: bonds (distance) C4'-P energy: -58.181 bonds (distance) P-C4' energy: -57.908 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -81.041 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1016.927044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.927044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.927044 (E_RNA) where: Base-Base interactions energy: -702.150 where: short stacking energy: -295.304 Base-Backbone interact. energy: -0.771 local terms energy: -314.006248 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -60.249 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -89.144 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: 207 Temperature: 1.000000 Total energy: -976.131330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.131330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.131330 (E_RNA) where: Base-Base interactions energy: -680.682 where: short stacking energy: -303.250 Base-Backbone interact. energy: -1.724 local terms energy: -293.724888 where: bonds (distance) C4'-P energy: -63.918 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -87.192 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -901.382337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.382337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.382337 (E_RNA) where: Base-Base interactions energy: -622.080 where: short stacking energy: -269.199 Base-Backbone interact. energy: -2.015 local terms energy: -277.287662 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -57.938 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -68.215 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: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -912.328203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.328203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.328203 (E_RNA) where: Base-Base interactions energy: -633.097 where: short stacking energy: -260.006 Base-Backbone interact. energy: -1.953 local terms energy: -277.278263 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -60.415 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -79.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -816.141191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.141191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.141191 (E_RNA) where: Base-Base interactions energy: -538.858 where: short stacking energy: -230.075 Base-Backbone interact. energy: -0.914 local terms energy: -276.369238 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -71.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -691.907708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.907708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.907708 (E_RNA) where: Base-Base interactions energy: -459.121 where: short stacking energy: -205.494 Base-Backbone interact. energy: 0.557 local terms energy: -233.343481 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -537.688547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.688547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.688547 (E_RNA) where: Base-Base interactions energy: -329.029 where: short stacking energy: -147.795 Base-Backbone interact. energy: -1.765 local terms energy: -206.894401 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -31.061 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: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -512.904045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.904045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.904045 (E_RNA) where: Base-Base interactions energy: -323.684 where: short stacking energy: -154.217 Base-Backbone interact. energy: 0.274 local terms energy: -189.494045 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -30.850 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: 207 Temperature: 1.350000 Total energy: -236.563384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.563384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.563384 (E_RNA) where: Base-Base interactions energy: -90.776 where: short stacking energy: -78.354 Base-Backbone interact. energy: -1.226 local terms energy: -144.561798 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: 5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1025.500759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.500759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.500759 (E_RNA) where: Base-Base interactions energy: -697.570 where: short stacking energy: -302.193 Base-Backbone interact. energy: -2.529 local terms energy: -325.401584 where: bonds (distance) C4'-P energy: -54.209 bonds (distance) P-C4' energy: -60.612 flat angles C4'-P-C4' energy: -64.924 flat angles P-C4'-P energy: -51.947 tors. eta vs tors. theta energy: -93.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -990.600360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.600360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.600360 (E_RNA) where: Base-Base interactions energy: -695.123 where: short stacking energy: -279.440 Base-Backbone interact. energy: 0.223 local terms energy: -295.699975 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -84.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -930.852196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.852196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.852196 (E_RNA) where: Base-Base interactions energy: -646.689 where: short stacking energy: -269.338 Base-Backbone interact. energy: -1.799 local terms energy: -282.364019 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -64.841 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -78.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -921.180748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.180748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.180748 (E_RNA) where: Base-Base interactions energy: -643.158 where: short stacking energy: -271.788 Base-Backbone interact. energy: -1.398 local terms energy: -276.625312 where: bonds (distance) C4'-P energy: -55.504 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -64.289 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -72.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -903.076408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.076408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.076408 (E_RNA) where: Base-Base interactions energy: -646.088 where: short stacking energy: -253.636 Base-Backbone interact. energy: 1.270 local terms energy: -258.258229 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -61.757 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -70.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -812.366148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.366148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.366148 (E_RNA) where: Base-Base interactions energy: -563.368 where: short stacking energy: -241.429 Base-Backbone interact. energy: -0.358 local terms energy: -248.639513 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -62.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -677.429772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.429772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.429772 (E_RNA) where: Base-Base interactions energy: -463.893 where: short stacking energy: -204.656 Base-Backbone interact. energy: -0.423 local terms energy: -213.114034 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -42.968 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: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -631.930648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.930648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.930648 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -204.097 Base-Backbone interact. energy: -1.837 local terms energy: -200.034321 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -519.690214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.690214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.690214 (E_RNA) where: Base-Base interactions energy: -298.801 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.655 local terms energy: -220.233514 where: bonds (distance) C4'-P energy: -53.392 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -28.161 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: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -236.522949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.522949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.522949 (E_RNA) where: Base-Base interactions energy: -93.592 where: short stacking energy: -67.192 Base-Backbone interact. energy: -0.499 local terms energy: -142.431899 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: 12.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1051.773182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.773182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.773182 (E_RNA) where: Base-Base interactions energy: -732.245 where: short stacking energy: -312.609 Base-Backbone interact. energy: -2.151 local terms energy: -317.376958 where: bonds (distance) C4'-P energy: -61.599 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -49.009 tors. eta vs tors. theta energy: -93.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -979.014471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.014471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.014471 (E_RNA) where: Base-Base interactions energy: -685.345 where: short stacking energy: -277.381 Base-Backbone interact. energy: -1.836 local terms energy: -291.833138 where: bonds (distance) C4'-P energy: -58.548 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -75.504 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: 209 Temperature: 1.000000 Total energy: -953.763066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.763066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.763066 (E_RNA) where: Base-Base interactions energy: -662.239 where: short stacking energy: -271.839 Base-Backbone interact. energy: -1.947 local terms energy: -289.577672 where: bonds (distance) C4'-P energy: -60.772 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -56.981 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -84.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -909.408958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.408958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.408958 (E_RNA) where: Base-Base interactions energy: -628.352 where: short stacking energy: -244.930 Base-Backbone interact. energy: 1.064 local terms energy: -282.120960 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -61.564 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -73.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -894.008128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.008128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.008128 (E_RNA) where: Base-Base interactions energy: -638.743 where: short stacking energy: -265.397 Base-Backbone interact. energy: -0.722 local terms energy: -254.542781 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -69.198 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: 209 Temperature: 1.150000 Total energy: -808.234771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.234771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.234771 (E_RNA) where: Base-Base interactions energy: -558.848 where: short stacking energy: -239.153 Base-Backbone interact. energy: 0.098 local terms energy: -249.484577 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -65.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -673.591783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.591783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.591783 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -207.595 Base-Backbone interact. energy: -0.903 local terms energy: -239.588639 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -36.794 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: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -632.526188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.526188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.526188 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -187.780 Base-Backbone interact. energy: -0.908 local terms energy: -230.992492 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -500.319854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.319854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.319854 (E_RNA) where: Base-Base interactions energy: -302.361 where: short stacking energy: -139.726 Base-Backbone interact. energy: -0.519 local terms energy: -197.440090 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -252.196306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.196306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.196306 (E_RNA) where: Base-Base interactions energy: -103.049 where: short stacking energy: -86.867 Base-Backbone interact. energy: -0.605 local terms energy: -148.542745 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: 4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1031.830388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.830388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.830388 (E_RNA) where: Base-Base interactions energy: -717.838 where: short stacking energy: -324.735 Base-Backbone interact. energy: 1.314 local terms energy: -315.306777 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -61.014 flat angles C4'-P-C4' energy: -65.136 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -94.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -992.549862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.549862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.549862 (E_RNA) where: Base-Base interactions energy: -698.910 where: short stacking energy: -296.885 Base-Backbone interact. energy: -1.968 local terms energy: -291.672465 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -64.509 flat angles P-C4'-P energy: -42.682 tors. eta vs tors. theta energy: -77.429 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: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -932.434572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.434572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.434572 (E_RNA) where: Base-Base interactions energy: -656.022 where: short stacking energy: -259.665 Base-Backbone interact. energy: -1.911 local terms energy: -274.501223 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -76.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -940.462257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.462257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.462257 (E_RNA) where: Base-Base interactions energy: -663.038 where: short stacking energy: -279.575 Base-Backbone interact. energy: -0.390 local terms energy: -277.034394 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -46.777 tors. eta vs tors. theta energy: -82.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -885.197924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.197924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.197924 (E_RNA) where: Base-Base interactions energy: -611.648 where: short stacking energy: -256.618 Base-Backbone interact. energy: -1.871 local terms energy: -271.678408 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -67.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -762.160555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.160555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.160555 (E_RNA) where: Base-Base interactions energy: -528.105 where: short stacking energy: -229.526 Base-Backbone interact. energy: 0.150 local terms energy: -234.205018 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -680.929421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.929421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.929421 (E_RNA) where: Base-Base interactions energy: -446.870 where: short stacking energy: -217.019 Base-Backbone interact. energy: -0.157 local terms energy: -233.901937 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -56.377 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: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -535.604304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.604304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.604304 (E_RNA) where: Base-Base interactions energy: -318.842 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.960 local terms energy: -215.801515 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -31.975 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: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -476.110507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.110507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.110507 (E_RNA) where: Base-Base interactions energy: -293.545 where: short stacking energy: -134.712 Base-Backbone interact. energy: -0.615 local terms energy: -181.951257 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -16.154 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: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -269.216592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.216592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.216592 (E_RNA) where: Base-Base interactions energy: -107.358 where: short stacking energy: -67.421 Base-Backbone interact. energy: 2.655 local terms energy: -164.513980 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -58.448 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: 11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1028.260880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.260880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.260880 (E_RNA) where: Base-Base interactions energy: -712.459 where: short stacking energy: -313.836 Base-Backbone interact. energy: -1.683 local terms energy: -314.119420 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -63.715 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -91.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -977.888910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.888910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.888910 (E_RNA) where: Base-Base interactions energy: -679.015 where: short stacking energy: -296.401 Base-Backbone interact. energy: -0.774 local terms energy: -298.100401 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -64.701 flat angles P-C4'-P energy: -45.583 tors. eta vs tors. theta energy: -82.994 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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -970.385573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.385573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.385573 (E_RNA) where: Base-Base interactions energy: -674.215 where: short stacking energy: -276.750 Base-Backbone interact. energy: -1.592 local terms energy: -294.578431 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -60.493 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -81.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -925.342281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.342281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.342281 (E_RNA) where: Base-Base interactions energy: -614.928 where: short stacking energy: -248.676 Base-Backbone interact. energy: -0.041 local terms energy: -310.372716 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -63.946 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -80.398 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: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -883.230559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.230559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.230559 (E_RNA) where: Base-Base interactions energy: -619.464 where: short stacking energy: -258.277 Base-Backbone interact. energy: -1.170 local terms energy: -262.596791 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -32.573 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: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -793.411362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.411362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.411362 (E_RNA) where: Base-Base interactions energy: -544.728 where: short stacking energy: -224.875 Base-Backbone interact. energy: 0.467 local terms energy: -249.149870 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -61.145 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: 211 Temperature: 1.200000 Total energy: -691.313739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.313739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.313739 (E_RNA) where: Base-Base interactions energy: -461.052 where: short stacking energy: -211.320 Base-Backbone interact. energy: -0.920 local terms energy: -229.341801 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -39.706 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -511.885077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.885077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.885077 (E_RNA) where: Base-Base interactions energy: -325.991 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.484 local terms energy: -185.410462 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -510.257790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.257790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.257790 (E_RNA) where: Base-Base interactions energy: -319.054 where: short stacking energy: -157.271 Base-Backbone interact. energy: 1.401 local terms energy: -192.605037 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -31.635 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: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -280.137313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.137313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.137313 (E_RNA) where: Base-Base interactions energy: -135.564 where: short stacking energy: -81.051 Base-Backbone interact. energy: 2.163 local terms energy: -146.735883 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1006.505101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.505101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.505101 (E_RNA) where: Base-Base interactions energy: -695.346 where: short stacking energy: -299.193 Base-Backbone interact. energy: 1.352 local terms energy: -312.510563 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -66.854 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -91.449 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: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -951.560629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.560629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.560629 (E_RNA) where: Base-Base interactions energy: -665.331 where: short stacking energy: -267.793 Base-Backbone interact. energy: -2.370 local terms energy: -283.859689 where: bonds (distance) C4'-P energy: -52.974 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -76.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -966.598179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.598179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.598179 (E_RNA) where: Base-Base interactions energy: -687.968 where: short stacking energy: -270.638 Base-Backbone interact. energy: -0.571 local terms energy: -278.058776 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -61.518 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -75.822 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: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -902.436103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.436103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.436103 (E_RNA) where: Base-Base interactions energy: -618.737 where: short stacking energy: -265.590 Base-Backbone interact. energy: -0.682 local terms energy: -283.016804 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -87.042 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: 212 Temperature: 1.100000 Total energy: -876.288593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.288593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.288593 (E_RNA) where: Base-Base interactions energy: -614.979 where: short stacking energy: -251.934 Base-Backbone interact. energy: -2.756 local terms energy: -258.553754 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -69.140 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: 212 Temperature: 1.150000 Total energy: -780.745978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.745978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.745978 (E_RNA) where: Base-Base interactions energy: -531.465 where: short stacking energy: -216.818 Base-Backbone interact. energy: -2.436 local terms energy: -246.844245 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -60.458 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: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -686.616557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.616557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.616557 (E_RNA) where: Base-Base interactions energy: -457.226 where: short stacking energy: -213.844 Base-Backbone interact. energy: -0.720 local terms energy: -228.670394 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -500.237131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.237131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.237131 (E_RNA) where: Base-Base interactions energy: -321.098 where: short stacking energy: -140.748 Base-Backbone interact. energy: 0.685 local terms energy: -179.823417 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -20.445 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: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -479.414913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.414913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.414913 (E_RNA) where: Base-Base interactions energy: -299.517 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.605 local terms energy: -179.292667 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -17.098 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: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -289.219262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.219262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.219262 (E_RNA) where: Base-Base interactions energy: -150.334 where: short stacking energy: -87.168 Base-Backbone interact. energy: -0.297 local terms energy: -138.588003 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -3.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1027.533545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.533545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.533545 (E_RNA) where: Base-Base interactions energy: -712.615 where: short stacking energy: -311.304 Base-Backbone interact. energy: 0.302 local terms energy: -315.220529 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -56.404 flat angles C4'-P-C4' energy: -66.447 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -91.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -982.762401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.762401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.762401 (E_RNA) where: Base-Base interactions energy: -686.518 where: short stacking energy: -268.030 Base-Backbone interact. energy: 0.398 local terms energy: -296.642102 where: bonds (distance) C4'-P energy: -60.944 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -64.928 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -84.294 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: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -922.511581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.511581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.511581 (E_RNA) where: Base-Base interactions energy: -664.308 where: short stacking energy: -275.544 Base-Backbone interact. energy: 1.953 local terms energy: -260.156448 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -70.739 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: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -903.826890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.826890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.826890 (E_RNA) where: Base-Base interactions energy: -625.305 where: short stacking energy: -261.734 Base-Backbone interact. energy: -0.810 local terms energy: -277.712207 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -74.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -850.288674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.288674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.288674 (E_RNA) where: Base-Base interactions energy: -604.084 where: short stacking energy: -256.298 Base-Backbone interact. energy: -0.921 local terms energy: -245.283170 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -68.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -795.572141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.572141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.572141 (E_RNA) where: Base-Base interactions energy: -555.075 where: short stacking energy: -232.028 Base-Backbone interact. energy: -1.976 local terms energy: -238.520856 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -671.444159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.444159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.444159 (E_RNA) where: Base-Base interactions energy: -455.756 where: short stacking energy: -189.250 Base-Backbone interact. energy: 0.832 local terms energy: -216.519806 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -575.449827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.449827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.449827 (E_RNA) where: Base-Base interactions energy: -356.627 where: short stacking energy: -158.086 Base-Backbone interact. energy: 0.311 local terms energy: -219.134052 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -489.528233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.528233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.528233 (E_RNA) where: Base-Base interactions energy: -294.092 where: short stacking energy: -140.704 Base-Backbone interact. energy: -1.265 local terms energy: -194.170850 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -27.403 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: 213 Temperature: 1.350000 Total energy: -288.270230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.270230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.270230 (E_RNA) where: Base-Base interactions energy: -139.663 where: short stacking energy: -98.691 Base-Backbone interact. energy: -0.358 local terms energy: -148.249631 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: 2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1005.540440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.540440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.540440 (E_RNA) where: Base-Base interactions energy: -685.739 where: short stacking energy: -295.406 Base-Backbone interact. energy: -3.110 local terms energy: -316.691096 where: bonds (distance) C4'-P energy: -59.908 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -66.224 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -91.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1001.178430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.178430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.178430 (E_RNA) where: Base-Base interactions energy: -700.673 where: short stacking energy: -307.381 Base-Backbone interact. energy: -0.898 local terms energy: -299.608316 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -65.876 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -89.362 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: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -917.338434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.338434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.338434 (E_RNA) where: Base-Base interactions energy: -644.567 where: short stacking energy: -267.601 Base-Backbone interact. energy: -2.325 local terms energy: -270.446328 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -78.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -911.800724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.800724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.800724 (E_RNA) where: Base-Base interactions energy: -634.067 where: short stacking energy: -270.565 Base-Backbone interact. energy: 1.442 local terms energy: -279.174830 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -76.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -858.450611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.450611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.450611 (E_RNA) where: Base-Base interactions energy: -583.045 where: short stacking energy: -241.841 Base-Backbone interact. energy: -1.534 local terms energy: -273.871594 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -64.468 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -73.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -799.095101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.095101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.095101 (E_RNA) where: Base-Base interactions energy: -551.932 where: short stacking energy: -228.634 Base-Backbone interact. energy: -2.378 local terms energy: -244.785239 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -43.429 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -680.496365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.496365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.496365 (E_RNA) where: Base-Base interactions energy: -449.166 where: short stacking energy: -208.071 Base-Backbone interact. energy: -0.698 local terms energy: -230.632515 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -579.259089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.259089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.259089 (E_RNA) where: Base-Base interactions energy: -357.648 where: short stacking energy: -169.714 Base-Backbone interact. energy: -1.609 local terms energy: -220.002732 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -454.367251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.367251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.367251 (E_RNA) where: Base-Base interactions energy: -271.598 where: short stacking energy: -136.674 Base-Backbone interact. energy: -0.506 local terms energy: -182.262725 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -20.850 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: 214 Temperature: 1.350000 Total energy: -243.327827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.327827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.327827 (E_RNA) where: Base-Base interactions energy: -90.229 where: short stacking energy: -72.540 Base-Backbone interact. energy: 0.252 local terms energy: -153.351494 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: 10.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1027.529179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.529179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.529179 (E_RNA) where: Base-Base interactions energy: -710.555 where: short stacking energy: -314.862 Base-Backbone interact. energy: -0.925 local terms energy: -316.048669 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -60.155 flat angles C4'-P-C4' energy: -62.037 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -93.674 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: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -980.055218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.055218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.055218 (E_RNA) where: Base-Base interactions energy: -692.341 where: short stacking energy: -297.286 Base-Backbone interact. energy: -0.933 local terms energy: -286.781289 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -65.301 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -82.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -918.733851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.733851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.733851 (E_RNA) where: Base-Base interactions energy: -652.107 where: short stacking energy: -270.412 Base-Backbone interact. energy: -0.707 local terms energy: -265.919379 where: bonds (distance) C4'-P energy: -61.226 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -67.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -884.212637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.212637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.212637 (E_RNA) where: Base-Base interactions energy: -608.566 where: short stacking energy: -264.876 Base-Backbone interact. energy: -1.619 local terms energy: -274.027498 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -62.667 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -71.864 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -861.277402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.277402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.277402 (E_RNA) where: Base-Base interactions energy: -591.502 where: short stacking energy: -262.332 Base-Backbone interact. energy: -0.734 local terms energy: -269.040551 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -70.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -782.326168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.326168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.326168 (E_RNA) where: Base-Base interactions energy: -541.927 where: short stacking energy: -237.372 Base-Backbone interact. energy: 0.496 local terms energy: -240.894974 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -60.746 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -28.680 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: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -672.899566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.899566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.899566 (E_RNA) where: Base-Base interactions energy: -423.604 where: short stacking energy: -207.283 Base-Backbone interact. energy: -2.335 local terms energy: -246.960192 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -59.959 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -597.529329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.529329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.529329 (E_RNA) where: Base-Base interactions energy: -390.985 where: short stacking energy: -178.762 Base-Backbone interact. energy: 2.585 local terms energy: -209.129021 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -512.400841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.400841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.400841 (E_RNA) where: Base-Base interactions energy: -326.981 where: short stacking energy: -157.535 Base-Backbone interact. energy: 0.540 local terms energy: -185.959841 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -245.609958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.609958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.609958 (E_RNA) where: Base-Base interactions energy: -110.669 where: short stacking energy: -68.786 Base-Backbone interact. energy: -1.184 local terms energy: -133.757337 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -7.746 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: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1026.281611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.281611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.281611 (E_RNA) where: Base-Base interactions energy: -720.066 where: short stacking energy: -310.194 Base-Backbone interact. energy: -0.720 local terms energy: -305.495940 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -58.974 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -87.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -994.010838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.010838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.010838 (E_RNA) where: Base-Base interactions energy: -713.188 where: short stacking energy: -263.491 Base-Backbone interact. energy: -1.318 local terms energy: -279.504103 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -82.030 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: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -938.975384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.975384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.975384 (E_RNA) where: Base-Base interactions energy: -662.879 where: short stacking energy: -257.744 Base-Backbone interact. energy: 0.868 local terms energy: -276.964188 where: bonds (distance) C4'-P energy: -55.680 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -78.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -882.736836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.736836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.736836 (E_RNA) where: Base-Base interactions energy: -624.644 where: short stacking energy: -260.346 Base-Backbone interact. energy: -0.763 local terms energy: -257.329332 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -62.671 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: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -834.602961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.602961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.602961 (E_RNA) where: Base-Base interactions energy: -570.955 where: short stacking energy: -237.334 Base-Backbone interact. energy: -2.137 local terms energy: -261.510224 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -67.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -833.068134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.068134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.068134 (E_RNA) where: Base-Base interactions energy: -567.139 where: short stacking energy: -250.252 Base-Backbone interact. energy: -0.717 local terms energy: -265.212561 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -59.736 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -71.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -651.429895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.429895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.429895 (E_RNA) where: Base-Base interactions energy: -416.719 where: short stacking energy: -194.785 Base-Backbone interact. energy: -2.197 local terms energy: -232.513767 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -45.589 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: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -600.040705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.040705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.040705 (E_RNA) where: Base-Base interactions energy: -382.818 where: short stacking energy: -173.435 Base-Backbone interact. energy: -0.528 local terms energy: -216.694649 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -443.254703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.254703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.254703 (E_RNA) where: Base-Base interactions energy: -259.947 where: short stacking energy: -129.418 Base-Backbone interact. energy: -1.440 local terms energy: -181.868100 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -17.555 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: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -284.774578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.774578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.774578 (E_RNA) where: Base-Base interactions energy: -130.358 where: short stacking energy: -67.882 Base-Backbone interact. energy: 0.611 local terms energy: -155.026863 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1038.215941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.215941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.215941 (E_RNA) where: Base-Base interactions energy: -730.627 where: short stacking energy: -317.247 Base-Backbone interact. energy: -0.919 local terms energy: -306.669503 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -64.401 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -91.850 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -978.916244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.916244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.916244 (E_RNA) where: Base-Base interactions energy: -676.514 where: short stacking energy: -277.036 Base-Backbone interact. energy: -0.093 local terms energy: -302.309141 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -66.148 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -80.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -940.223833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.223833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.223833 (E_RNA) where: Base-Base interactions energy: -639.842 where: short stacking energy: -274.576 Base-Backbone interact. energy: -2.034 local terms energy: -298.347821 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -56.584 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -78.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -877.175356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.175356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.175356 (E_RNA) where: Base-Base interactions energy: -612.414 where: short stacking energy: -258.293 Base-Backbone interact. energy: 0.089 local terms energy: -264.850421 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -75.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -847.389378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.389378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.389378 (E_RNA) where: Base-Base interactions energy: -593.144 where: short stacking energy: -271.988 Base-Backbone interact. energy: -0.292 local terms energy: -253.953305 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -64.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -794.133538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.133538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.133538 (E_RNA) where: Base-Base interactions energy: -546.247 where: short stacking energy: -222.947 Base-Backbone interact. energy: 0.546 local terms energy: -248.432199 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -65.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -672.176749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.176749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.176749 (E_RNA) where: Base-Base interactions energy: -432.013 where: short stacking energy: -190.650 Base-Backbone interact. energy: 1.228 local terms energy: -241.392309 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -37.235 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: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -587.022078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.022078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.022078 (E_RNA) where: Base-Base interactions energy: -383.103 where: short stacking energy: -183.239 Base-Backbone interact. energy: -0.552 local terms energy: -203.367913 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -484.232244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.232244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.232244 (E_RNA) where: Base-Base interactions energy: -287.730 where: short stacking energy: -157.057 Base-Backbone interact. energy: -1.281 local terms energy: -195.221191 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -30.909 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: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -294.103151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.103151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.103151 (E_RNA) where: Base-Base interactions energy: -135.390 where: short stacking energy: -87.694 Base-Backbone interact. energy: 0.215 local terms energy: -158.927768 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: 0.043 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: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1030.751167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.751167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.751167 (E_RNA) where: Base-Base interactions energy: -717.009 where: short stacking energy: -312.737 Base-Backbone interact. energy: -1.185 local terms energy: -312.556829 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -60.776 flat angles P-C4'-P energy: -45.415 tors. eta vs tors. theta energy: -90.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -978.949267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.949267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.949267 (E_RNA) where: Base-Base interactions energy: -688.674 where: short stacking energy: -296.018 Base-Backbone interact. energy: -0.725 local terms energy: -289.550690 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -57.082 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -86.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -933.647543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.647543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.647543 (E_RNA) where: Base-Base interactions energy: -629.944 where: short stacking energy: -261.303 Base-Backbone interact. energy: -0.343 local terms energy: -303.360396 where: bonds (distance) C4'-P energy: -61.108 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -65.889 flat angles P-C4'-P energy: -49.645 tors. eta vs tors. theta energy: -71.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -904.260415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.260415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.260415 (E_RNA) where: Base-Base interactions energy: -631.218 where: short stacking energy: -269.046 Base-Backbone interact. energy: -0.475 local terms energy: -272.567606 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -80.895 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: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -854.923593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.923593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.923593 (E_RNA) where: Base-Base interactions energy: -588.712 where: short stacking energy: -260.457 Base-Backbone interact. energy: -2.050 local terms energy: -264.162218 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -72.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -788.832141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.832141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.832141 (E_RNA) where: Base-Base interactions energy: -533.839 where: short stacking energy: -221.364 Base-Backbone interact. energy: -2.387 local terms energy: -252.605985 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -60.044 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -668.133938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.133938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.133938 (E_RNA) where: Base-Base interactions energy: -446.810 where: short stacking energy: -212.143 Base-Backbone interact. energy: -0.815 local terms energy: -220.508901 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -58.817 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -630.824158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.824158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.824158 (E_RNA) where: Base-Base interactions energy: -406.422 where: short stacking energy: -193.095 Base-Backbone interact. energy: -0.309 local terms energy: -224.093996 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -491.888699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.888699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.888699 (E_RNA) where: Base-Base interactions energy: -289.396 where: short stacking energy: -116.990 Base-Backbone interact. energy: 1.235 local terms energy: -203.727484 where: bonds (distance) C4'-P energy: -55.617 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -18.485 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: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -301.171395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.171395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.171395 (E_RNA) where: Base-Base interactions energy: -138.412 where: short stacking energy: -76.576 Base-Backbone interact. energy: -0.082 local terms energy: -162.677763 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -11.379 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: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1029.709262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.709262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.709262 (E_RNA) where: Base-Base interactions energy: -707.457 where: short stacking energy: -309.130 Base-Backbone interact. energy: -2.171 local terms energy: -320.081337 where: bonds (distance) C4'-P energy: -63.320 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -46.326 tors. eta vs tors. theta energy: -91.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -974.078096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.078096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.078096 (E_RNA) where: Base-Base interactions energy: -676.962 where: short stacking energy: -280.335 Base-Backbone interact. energy: 0.805 local terms energy: -297.921577 where: bonds (distance) C4'-P energy: -58.362 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -83.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -932.942099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.942099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.942099 (E_RNA) where: Base-Base interactions energy: -656.290 where: short stacking energy: -276.681 Base-Backbone interact. energy: -0.108 local terms energy: -276.543972 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -81.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -920.832858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.832858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.832858 (E_RNA) where: Base-Base interactions energy: -641.427 where: short stacking energy: -270.270 Base-Backbone interact. energy: 0.024 local terms energy: -279.429860 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -62.909 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -79.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -861.495389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.495389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.495389 (E_RNA) where: Base-Base interactions energy: -587.668 where: short stacking energy: -257.582 Base-Backbone interact. energy: 0.565 local terms energy: -274.392268 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -74.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -809.630538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.630538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.630538 (E_RNA) where: Base-Base interactions energy: -568.494 where: short stacking energy: -232.368 Base-Backbone interact. energy: -1.560 local terms energy: -239.575924 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -69.069 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: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -692.703282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.703282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.703282 (E_RNA) where: Base-Base interactions energy: -437.647 where: short stacking energy: -200.315 Base-Backbone interact. energy: -0.354 local terms energy: -254.702055 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -59.426 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: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -580.092840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.092840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.092840 (E_RNA) where: Base-Base interactions energy: -373.567 where: short stacking energy: -175.707 Base-Backbone interact. energy: -0.418 local terms energy: -206.107971 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -519.690795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.690795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.690795 (E_RNA) where: Base-Base interactions energy: -323.600 where: short stacking energy: -135.383 Base-Backbone interact. energy: 1.571 local terms energy: -197.662131 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -288.882312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.882312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.882312 (E_RNA) where: Base-Base interactions energy: -131.164 where: short stacking energy: -92.038 Base-Backbone interact. energy: -0.360 local terms energy: -157.357675 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -19.533 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: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -993.680603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.680603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.680603 (E_RNA) where: Base-Base interactions energy: -692.775 where: short stacking energy: -285.329 Base-Backbone interact. energy: -2.678 local terms energy: -298.227684 where: bonds (distance) C4'-P energy: -57.466 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -64.816 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -84.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -996.159368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.159368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.159368 (E_RNA) where: Base-Base interactions energy: -692.513 where: short stacking energy: -298.637 Base-Backbone interact. energy: -2.198 local terms energy: -301.448315 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -88.359 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -921.329654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.329654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.329654 (E_RNA) where: Base-Base interactions energy: -652.430 where: short stacking energy: -274.384 Base-Backbone interact. energy: -2.320 local terms energy: -266.579924 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -78.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -921.188493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.188493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.188493 (E_RNA) where: Base-Base interactions energy: -637.073 where: short stacking energy: -276.411 Base-Backbone interact. energy: -0.966 local terms energy: -283.149115 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -66.678 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -77.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -868.662675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.662675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.662675 (E_RNA) where: Base-Base interactions energy: -591.583 where: short stacking energy: -262.618 Base-Backbone interact. energy: -1.304 local terms energy: -275.776050 where: bonds (distance) C4'-P energy: -60.555 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -74.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -847.699184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.699184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.699184 (E_RNA) where: Base-Base interactions energy: -594.141 where: short stacking energy: -250.470 Base-Backbone interact. energy: -2.136 local terms energy: -251.422121 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -72.602 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: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -609.390742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.390742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.390742 (E_RNA) where: Base-Base interactions energy: -386.784 where: short stacking energy: -184.541 Base-Backbone interact. energy: 0.413 local terms energy: -223.019118 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -670.621477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.621477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.621477 (E_RNA) where: Base-Base interactions energy: -436.952 where: short stacking energy: -204.819 Base-Backbone interact. energy: -0.596 local terms energy: -233.073449 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -52.477 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: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -513.047692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.047692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.047692 (E_RNA) where: Base-Base interactions energy: -353.366 where: short stacking energy: -143.023 Base-Backbone interact. energy: 3.223 local terms energy: -162.904130 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -317.705281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.705281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.705281 (E_RNA) where: Base-Base interactions energy: -149.675 where: short stacking energy: -96.939 Base-Backbone interact. energy: -0.809 local terms energy: -167.221972 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1004.014135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.014135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.014135 (E_RNA) where: Base-Base interactions energy: -689.865 where: short stacking energy: -289.415 Base-Backbone interact. energy: -0.349 local terms energy: -313.800608 where: bonds (distance) C4'-P energy: -65.596 bonds (distance) P-C4' energy: -59.786 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -78.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -935.724962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.724962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.724962 (E_RNA) where: Base-Base interactions energy: -649.346 where: short stacking energy: -269.261 Base-Backbone interact. energy: 3.727 local terms energy: -290.106352 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -72.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -996.274191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.274191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.274191 (E_RNA) where: Base-Base interactions energy: -701.867 where: short stacking energy: -311.933 Base-Backbone interact. energy: -1.044 local terms energy: -293.363687 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -94.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -919.822507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.822507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.822507 (E_RNA) where: Base-Base interactions energy: -647.437 where: short stacking energy: -273.849 Base-Backbone interact. energy: 0.888 local terms energy: -273.274164 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -72.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -873.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.404146 (E_RNA) where: Base-Base interactions energy: -619.087 where: short stacking energy: -279.427 Base-Backbone interact. energy: -1.778 local terms energy: -252.539611 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -58.177 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -76.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -859.654847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.654847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.654847 (E_RNA) where: Base-Base interactions energy: -594.271 where: short stacking energy: -256.181 Base-Backbone interact. energy: -0.406 local terms energy: -264.977769 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -73.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -642.463891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.463891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.463891 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -191.300 Base-Backbone interact. energy: -1.286 local terms energy: -221.975639 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -623.990585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.990585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.990585 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -182.499 Base-Backbone interact. energy: 0.325 local terms energy: -224.308681 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -44.078 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: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -518.601389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.601389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.601389 (E_RNA) where: Base-Base interactions energy: -329.957 where: short stacking energy: -166.529 Base-Backbone interact. energy: 2.236 local terms energy: -190.879929 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -310.257357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.257357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.257357 (E_RNA) where: Base-Base interactions energy: -154.160 where: short stacking energy: -100.789 Base-Backbone interact. energy: -0.860 local terms energy: -155.237445 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1003.651987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.651987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.651987 (E_RNA) where: Base-Base interactions energy: -701.130 where: short stacking energy: -277.839 Base-Backbone interact. energy: -2.443 local terms energy: -300.078960 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -61.307 flat angles C4'-P-C4' energy: -63.448 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -83.932 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: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -950.606349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.606349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.606349 (E_RNA) where: Base-Base interactions energy: -657.235 where: short stacking energy: -277.652 Base-Backbone interact. energy: -0.628 local terms energy: -292.743838 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -46.692 tors. eta vs tors. theta energy: -74.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -983.157757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.157757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.157757 (E_RNA) where: Base-Base interactions energy: -689.458 where: short stacking energy: -301.625 Base-Backbone interact. energy: -0.854 local terms energy: -292.846015 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -61.007 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -85.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -914.815143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.815143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.815143 (E_RNA) where: Base-Base interactions energy: -646.538 where: short stacking energy: -273.061 Base-Backbone interact. energy: -0.405 local terms energy: -267.872985 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -59.471 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -74.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -881.779176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.779176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.779176 (E_RNA) where: Base-Base interactions energy: -615.726 where: short stacking energy: -277.229 Base-Backbone interact. energy: 0.787 local terms energy: -266.839973 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -42.381 tors. eta vs tors. theta energy: -74.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -863.949406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.949406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.949406 (E_RNA) where: Base-Base interactions energy: -585.670 where: short stacking energy: -246.485 Base-Backbone interact. energy: -1.230 local terms energy: -277.049518 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -61.458 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -43.536 tors. eta vs tors. theta energy: -73.333 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: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -690.156880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.156880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.156880 (E_RNA) where: Base-Base interactions energy: -463.252 where: short stacking energy: -221.242 Base-Backbone interact. energy: -1.120 local terms energy: -225.785465 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -32.915 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: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -594.261015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.261015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.261015 (E_RNA) where: Base-Base interactions energy: -357.917 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.870 local terms energy: -235.473580 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -56.587 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -531.101376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.101376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.101376 (E_RNA) where: Base-Base interactions energy: -335.711 where: short stacking energy: -165.003 Base-Backbone interact. energy: 1.234 local terms energy: -196.623525 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -302.630848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.630848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.630848 (E_RNA) where: Base-Base interactions energy: -131.804 where: short stacking energy: -89.244 Base-Backbone interact. energy: -0.466 local terms energy: -170.360107 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -3.078 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: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -987.759619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.759619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.759619 (E_RNA) where: Base-Base interactions energy: -686.111 where: short stacking energy: -274.874 Base-Backbone interact. energy: -1.208 local terms energy: -300.440501 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -63.861 flat angles C4'-P-C4' energy: -62.585 flat angles P-C4'-P energy: -46.050 tors. eta vs tors. theta energy: -77.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -989.212687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.212687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.212687 (E_RNA) where: Base-Base interactions energy: -700.156 where: short stacking energy: -302.340 Base-Backbone interact. energy: -1.036 local terms energy: -288.020875 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -94.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -947.512222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.512222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.512222 (E_RNA) where: Base-Base interactions energy: -663.532 where: short stacking energy: -264.978 Base-Backbone interact. energy: -0.090 local terms energy: -283.890099 where: bonds (distance) C4'-P energy: -59.513 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -81.109 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: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -901.839617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.839617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.839617 (E_RNA) where: Base-Base interactions energy: -630.094 where: short stacking energy: -282.056 Base-Backbone interact. energy: -2.806 local terms energy: -268.939816 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -75.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -837.456551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.456551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.456551 (E_RNA) where: Base-Base interactions energy: -569.591 where: short stacking energy: -239.248 Base-Backbone interact. energy: 2.272 local terms energy: -270.138031 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -62.453 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -863.604903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.604903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.604903 (E_RNA) where: Base-Base interactions energy: -604.378 where: short stacking energy: -248.797 Base-Backbone interact. energy: -1.323 local terms energy: -257.904366 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -74.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -685.633799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.633799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.633799 (E_RNA) where: Base-Base interactions energy: -442.709 where: short stacking energy: -212.562 Base-Backbone interact. energy: -2.816 local terms energy: -240.109236 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -54.497 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -581.851039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.851039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.851039 (E_RNA) where: Base-Base interactions energy: -373.186 where: short stacking energy: -175.306 Base-Backbone interact. energy: -0.658 local terms energy: -208.007621 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -494.112512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.112512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.112512 (E_RNA) where: Base-Base interactions energy: -306.180 where: short stacking energy: -137.015 Base-Backbone interact. energy: 0.369 local terms energy: -188.301874 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -291.692511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.692511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.692511 (E_RNA) where: Base-Base interactions energy: -134.548 where: short stacking energy: -76.275 Base-Backbone interact. energy: 0.712 local terms energy: -157.856162 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: 7.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -985.310073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.310073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.310073 (E_RNA) where: Base-Base interactions energy: -697.364 where: short stacking energy: -296.433 Base-Backbone interact. energy: 2.132 local terms energy: -290.078260 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -87.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1017.726220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.726220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.726220 (E_RNA) where: Base-Base interactions energy: -705.469 where: short stacking energy: -304.281 Base-Backbone interact. energy: -2.309 local terms energy: -309.947872 where: bonds (distance) C4'-P energy: -60.070 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -45.809 tors. eta vs tors. theta energy: -92.972 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -926.758523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.758523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.758523 (E_RNA) where: Base-Base interactions energy: -644.742 where: short stacking energy: -244.907 Base-Backbone interact. energy: -1.458 local terms energy: -280.557744 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -69.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -937.790764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.790764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.790764 (E_RNA) where: Base-Base interactions energy: -676.763 where: short stacking energy: -285.272 Base-Backbone interact. energy: 0.433 local terms energy: -261.460858 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -80.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -896.090912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.090912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.090912 (E_RNA) where: Base-Base interactions energy: -629.614 where: short stacking energy: -259.424 Base-Backbone interact. energy: 0.332 local terms energy: -266.809084 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -79.810 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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -809.520805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.520805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.520805 (E_RNA) where: Base-Base interactions energy: -561.579 where: short stacking energy: -234.305 Base-Backbone interact. energy: 0.528 local terms energy: -248.469857 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -62.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -645.421277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.421277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.421277 (E_RNA) where: Base-Base interactions energy: -417.315 where: short stacking energy: -199.225 Base-Backbone interact. energy: 0.148 local terms energy: -228.254412 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -42.970 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: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -601.181415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.181415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.181415 (E_RNA) where: Base-Base interactions energy: -387.522 where: short stacking energy: -175.440 Base-Backbone interact. energy: -0.779 local terms energy: -212.881360 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -34.363 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: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -444.216576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.216576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.216576 (E_RNA) where: Base-Base interactions energy: -257.695 where: short stacking energy: -121.667 Base-Backbone interact. energy: -1.411 local terms energy: -185.109873 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -305.419663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.419663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.419663 (E_RNA) where: Base-Base interactions energy: -153.346 where: short stacking energy: -76.812 Base-Backbone interact. energy: -1.264 local terms energy: -150.809535 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: 8.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1008.208799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.208799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.208799 (E_RNA) where: Base-Base interactions energy: -706.841 where: short stacking energy: -298.059 Base-Backbone interact. energy: -1.377 local terms energy: -299.990728 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -68.999 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -88.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1004.069684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.069684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.069684 (E_RNA) where: Base-Base interactions energy: -710.049 where: short stacking energy: -306.318 Base-Backbone interact. energy: -1.985 local terms energy: -292.035849 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -61.385 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -94.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -940.592458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.592458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.592458 (E_RNA) where: Base-Base interactions energy: -640.614 where: short stacking energy: -282.198 Base-Backbone interact. energy: 0.366 local terms energy: -300.344623 where: bonds (distance) C4'-P energy: -59.212 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -87.823 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: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -913.716114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.716114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.716114 (E_RNA) where: Base-Base interactions energy: -656.829 where: short stacking energy: -271.774 Base-Backbone interact. energy: -0.658 local terms energy: -256.229548 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -72.931 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: 225 Temperature: 1.100000 Total energy: -875.965809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.965809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.965809 (E_RNA) where: Base-Base interactions energy: -611.024 where: short stacking energy: -258.250 Base-Backbone interact. energy: -1.072 local terms energy: -263.869815 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -77.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -759.747318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.747318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.747318 (E_RNA) where: Base-Base interactions energy: -508.138 where: short stacking energy: -232.760 Base-Backbone interact. energy: -0.981 local terms energy: -250.628679 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -55.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -619.143030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.143030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.143030 (E_RNA) where: Base-Base interactions energy: -402.052 where: short stacking energy: -206.848 Base-Backbone interact. energy: -1.853 local terms energy: -215.238358 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -584.744879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.744879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.744879 (E_RNA) where: Base-Base interactions energy: -384.056 where: short stacking energy: -158.745 Base-Backbone interact. energy: 0.929 local terms energy: -201.618310 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -453.185871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.185871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.185871 (E_RNA) where: Base-Base interactions energy: -265.398 where: short stacking energy: -138.080 Base-Backbone interact. energy: -1.734 local terms energy: -186.053903 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -289.185427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.185427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.185427 (E_RNA) where: Base-Base interactions energy: -144.892 where: short stacking energy: -87.754 Base-Backbone interact. energy: 3.118 local terms energy: -147.410688 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: 10.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1020.950578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.950578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.950578 (E_RNA) where: Base-Base interactions energy: -708.791 where: short stacking energy: -313.739 Base-Backbone interact. energy: -0.123 local terms energy: -312.036972 where: bonds (distance) C4'-P energy: -58.270 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -47.737 tors. eta vs tors. theta energy: -91.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -992.099304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.099304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.099304 (E_RNA) where: Base-Base interactions energy: -691.786 where: short stacking energy: -281.266 Base-Backbone interact. energy: -1.271 local terms energy: -299.041584 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -83.157 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: 226 Temperature: 1.000000 Total energy: -939.259590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.259590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.259590 (E_RNA) where: Base-Base interactions energy: -653.159 where: short stacking energy: -274.516 Base-Backbone interact. energy: -0.970 local terms energy: -285.130163 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -79.437 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: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -916.867972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.867972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.867972 (E_RNA) where: Base-Base interactions energy: -646.365 where: short stacking energy: -274.104 Base-Backbone interact. energy: 1.594 local terms energy: -272.096637 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -68.692 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: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -872.977967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.977967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.977967 (E_RNA) where: Base-Base interactions energy: -604.271 where: short stacking energy: -239.563 Base-Backbone interact. energy: -1.323 local terms energy: -267.384026 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -63.554 flat angles P-C4'-P energy: -46.284 tors. eta vs tors. theta energy: -65.060 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: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -751.526502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.526502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.526502 (E_RNA) where: Base-Base interactions energy: -507.505 where: short stacking energy: -221.987 Base-Backbone interact. energy: -1.770 local terms energy: -242.250773 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -56.218 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -621.280629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.280629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.280629 (E_RNA) where: Base-Base interactions energy: -386.392 where: short stacking energy: -207.430 Base-Backbone interact. energy: -0.767 local terms energy: -234.121254 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -587.287527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.287527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.287527 (E_RNA) where: Base-Base interactions energy: -356.714 where: short stacking energy: -162.146 Base-Backbone interact. energy: -1.486 local terms energy: -229.088341 where: bonds (distance) C4'-P energy: -60.447 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -35.696 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: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -522.329768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.329768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.329768 (E_RNA) where: Base-Base interactions energy: -317.712 where: short stacking energy: -151.150 Base-Backbone interact. energy: 0.675 local terms energy: -205.292754 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -328.084597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.084597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.084597 (E_RNA) where: Base-Base interactions energy: -164.234 where: short stacking energy: -89.384 Base-Backbone interact. energy: 3.016 local terms energy: -166.867122 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1023.955315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.955315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.955315 (E_RNA) where: Base-Base interactions energy: -706.727 where: short stacking energy: -308.668 Base-Backbone interact. energy: -0.687 local terms energy: -316.541449 where: bonds (distance) C4'-P energy: -57.994 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -50.581 tors. eta vs tors. theta energy: -89.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -975.031149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.031149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.031149 (E_RNA) where: Base-Base interactions energy: -690.602 where: short stacking energy: -279.774 Base-Backbone interact. energy: -1.160 local terms energy: -283.269083 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -60.229 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -82.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -955.483262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.483262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.483262 (E_RNA) where: Base-Base interactions energy: -674.948 where: short stacking energy: -267.339 Base-Backbone interact. energy: 0.070 local terms energy: -280.605366 where: bonds (distance) C4'-P energy: -58.833 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -75.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -922.536462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.536462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.536462 (E_RNA) where: Base-Base interactions energy: -642.799 where: short stacking energy: -268.333 Base-Backbone interact. energy: 0.974 local terms energy: -280.710833 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -70.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -870.130397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.130397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.130397 (E_RNA) where: Base-Base interactions energy: -599.816 where: short stacking energy: -260.784 Base-Backbone interact. energy: -0.781 local terms energy: -269.533386 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -61.444 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -71.936 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: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -759.014600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.014600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.014600 (E_RNA) where: Base-Base interactions energy: -510.089 where: short stacking energy: -210.984 Base-Backbone interact. energy: -0.493 local terms energy: -248.431879 where: bonds (distance) C4'-P energy: -55.924 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -613.752699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.752699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.752699 (E_RNA) where: Base-Base interactions energy: -389.402 where: short stacking energy: -186.239 Base-Backbone interact. energy: 0.119 local terms energy: -224.469824 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -44.786 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: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -645.928816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.928816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.928816 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -174.850 Base-Backbone interact. energy: 1.971 local terms energy: -232.316007 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -45.403 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: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -476.902307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.902307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.902307 (E_RNA) where: Base-Base interactions energy: -279.409 where: short stacking energy: -146.445 Base-Backbone interact. energy: 1.404 local terms energy: -198.897220 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -351.658383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.658383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.658383 (E_RNA) where: Base-Base interactions energy: -194.671 where: short stacking energy: -118.145 Base-Backbone interact. energy: 1.048 local terms energy: -158.036151 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -11.253 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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1008.008094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.008094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.008094 (E_RNA) where: Base-Base interactions energy: -705.143 where: short stacking energy: -297.064 Base-Backbone interact. energy: -0.642 local terms energy: -302.222492 where: bonds (distance) C4'-P energy: -56.533 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -63.640 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -88.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1001.488025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.488025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.488025 (E_RNA) where: Base-Base interactions energy: -698.421 where: short stacking energy: -312.141 Base-Backbone interact. energy: -1.979 local terms energy: -301.088744 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -59.316 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -92.270 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: 228 Temperature: 1.000000 Total energy: -940.145887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.145887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.145887 (E_RNA) where: Base-Base interactions energy: -655.712 where: short stacking energy: -265.750 Base-Backbone interact. energy: 0.033 local terms energy: -284.466955 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -64.850 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -72.200 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: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -930.367583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.367583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.367583 (E_RNA) where: Base-Base interactions energy: -651.801 where: short stacking energy: -272.058 Base-Backbone interact. energy: -0.321 local terms energy: -278.245976 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -62.668 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -74.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -871.203360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.203360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.203360 (E_RNA) where: Base-Base interactions energy: -608.209 where: short stacking energy: -251.516 Base-Backbone interact. energy: -1.788 local terms energy: -261.206673 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -81.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -755.539507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.539507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.539507 (E_RNA) where: Base-Base interactions energy: -509.961 where: short stacking energy: -216.734 Base-Backbone interact. energy: -1.159 local terms energy: -244.418791 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -63.749 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -620.901163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.901163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.901163 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -187.526 Base-Backbone interact. energy: 1.682 local terms energy: -213.927917 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -651.504742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.504742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.504742 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -213.669 Base-Backbone interact. energy: -0.933 local terms energy: -218.760525 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -38.600 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: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -473.516935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.516935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.516935 (E_RNA) where: Base-Base interactions energy: -289.713 where: short stacking energy: -138.244 Base-Backbone interact. energy: -1.219 local terms energy: -182.585021 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -366.194295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.194295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.194295 (E_RNA) where: Base-Base interactions energy: -200.784 where: short stacking energy: -117.998 Base-Backbone interact. energy: -1.233 local terms energy: -164.176553 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1002.197684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.197684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.197684 (E_RNA) where: Base-Base interactions energy: -699.829 where: short stacking energy: -297.251 Base-Backbone interact. energy: -0.713 local terms energy: -301.655301 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -57.823 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -88.072 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: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1015.337819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.337819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.337819 (E_RNA) where: Base-Base interactions energy: -709.151 where: short stacking energy: -298.904 Base-Backbone interact. energy: -0.600 local terms energy: -305.587342 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -93.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -937.327325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.327325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.327325 (E_RNA) where: Base-Base interactions energy: -667.695 where: short stacking energy: -260.707 Base-Backbone interact. energy: -1.368 local terms energy: -268.264392 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -73.095 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: 229 Temperature: 1.050000 Total energy: -893.624292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.624292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.624292 (E_RNA) where: Base-Base interactions energy: -651.036 where: short stacking energy: -265.857 Base-Backbone interact. energy: -0.065 local terms energy: -242.523943 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -72.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -900.149839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.149839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.149839 (E_RNA) where: Base-Base interactions energy: -645.190 where: short stacking energy: -248.119 Base-Backbone interact. energy: -0.447 local terms energy: -254.512736 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -65.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -764.472122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.472122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.472122 (E_RNA) where: Base-Base interactions energy: -509.176 where: short stacking energy: -226.113 Base-Backbone interact. energy: 0.766 local terms energy: -256.062436 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -55.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -599.780077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.780077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.780077 (E_RNA) where: Base-Base interactions energy: -390.682 where: short stacking energy: -189.474 Base-Backbone interact. energy: -0.282 local terms energy: -208.816753 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -42.743 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: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -660.385131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.385131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.385131 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -198.693 Base-Backbone interact. energy: -0.120 local terms energy: -235.777025 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -57.356 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -51.767 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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -477.545252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.545252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.545252 (E_RNA) where: Base-Base interactions energy: -303.646 where: short stacking energy: -140.493 Base-Backbone interact. energy: -0.148 local terms energy: -173.751958 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -298.692830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.692830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.692830 (E_RNA) where: Base-Base interactions energy: -139.902 where: short stacking energy: -68.066 Base-Backbone interact. energy: -1.322 local terms energy: -157.469252 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: 0.554 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: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1048.987572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.987572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.987572 (E_RNA) where: Base-Base interactions energy: -730.005 where: short stacking energy: -316.528 Base-Backbone interact. energy: -1.320 local terms energy: -317.662176 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -45.782 tors. eta vs tors. theta energy: -96.122 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -976.909372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.909372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.909372 (E_RNA) where: Base-Base interactions energy: -673.189 where: short stacking energy: -277.634 Base-Backbone interact. energy: -1.800 local terms energy: -301.919845 where: bonds (distance) C4'-P energy: -60.871 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -49.315 tors. eta vs tors. theta energy: -82.342 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -920.347138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.347138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.347138 (E_RNA) where: Base-Base interactions energy: -637.412 where: short stacking energy: -271.603 Base-Backbone interact. energy: -0.770 local terms energy: -282.164937 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -955.812330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.812330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.812330 (E_RNA) where: Base-Base interactions energy: -671.203 where: short stacking energy: -276.465 Base-Backbone interact. energy: -0.693 local terms energy: -283.915769 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -65.620 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -74.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -893.138771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.138771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.138771 (E_RNA) where: Base-Base interactions energy: -638.875 where: short stacking energy: -239.526 Base-Backbone interact. energy: -1.096 local terms energy: -253.168175 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -69.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -764.792250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.792250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.792250 (E_RNA) where: Base-Base interactions energy: -506.375 where: short stacking energy: -230.849 Base-Backbone interact. energy: -1.079 local terms energy: -257.338990 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -62.422 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -64.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -689.684278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.684278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.684278 (E_RNA) where: Base-Base interactions energy: -457.462 where: short stacking energy: -216.615 Base-Backbone interact. energy: 1.069 local terms energy: -233.291313 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -575.733731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.733731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.733731 (E_RNA) where: Base-Base interactions energy: -376.138 where: short stacking energy: -167.748 Base-Backbone interact. energy: 0.094 local terms energy: -199.690013 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -483.135368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.135368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.135368 (E_RNA) where: Base-Base interactions energy: -290.765 where: short stacking energy: -125.077 Base-Backbone interact. energy: -0.993 local terms energy: -191.377476 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -295.113434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.113434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.113434 (E_RNA) where: Base-Base interactions energy: -155.970 where: short stacking energy: -76.744 Base-Backbone interact. energy: 3.769 local terms energy: -142.912366 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: 1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1021.619949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.619949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.619949 (E_RNA) where: Base-Base interactions energy: -713.093 where: short stacking energy: -309.887 Base-Backbone interact. energy: -0.969 local terms energy: -307.557749 where: bonds (distance) C4'-P energy: -59.003 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -61.241 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -91.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -979.879375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.879375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.879375 (E_RNA) where: Base-Base interactions energy: -691.670 where: short stacking energy: -299.261 Base-Backbone interact. energy: -0.671 local terms energy: -287.538459 where: bonds (distance) C4'-P energy: -61.571 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -86.868 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: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -920.520374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.520374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.520374 (E_RNA) where: Base-Base interactions energy: -637.956 where: short stacking energy: -265.588 Base-Backbone interact. energy: -0.966 local terms energy: -281.598679 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -80.708 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: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -923.320945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.320945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.320945 (E_RNA) where: Base-Base interactions energy: -642.893 where: short stacking energy: -254.497 Base-Backbone interact. energy: -1.351 local terms energy: -279.076599 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -72.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -890.122872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.122872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.122872 (E_RNA) where: Base-Base interactions energy: -625.525 where: short stacking energy: -249.280 Base-Backbone interact. energy: -1.441 local terms energy: -263.156398 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -71.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -746.009104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.009104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.009104 (E_RNA) where: Base-Base interactions energy: -496.672 where: short stacking energy: -226.853 Base-Backbone interact. energy: -1.697 local terms energy: -247.640033 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -53.870 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: 231 Temperature: 1.200000 Total energy: -649.426154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.426154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.426154 (E_RNA) where: Base-Base interactions energy: -430.009 where: short stacking energy: -200.494 Base-Backbone interact. energy: -1.202 local terms energy: -218.214705 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -590.479793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.479793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.479793 (E_RNA) where: Base-Base interactions energy: -377.200 where: short stacking energy: -175.011 Base-Backbone interact. energy: -0.356 local terms energy: -212.924180 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -525.495068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.495068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.495068 (E_RNA) where: Base-Base interactions energy: -308.467 where: short stacking energy: -133.926 Base-Backbone interact. energy: -0.717 local terms energy: -216.310804 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -321.479522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.479522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.479522 (E_RNA) where: Base-Base interactions energy: -161.697 where: short stacking energy: -110.328 Base-Backbone interact. energy: -1.054 local terms energy: -158.728367 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1034.812907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.812907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.812907 (E_RNA) where: Base-Base interactions energy: -720.567 where: short stacking energy: -308.901 Base-Backbone interact. energy: -2.280 local terms energy: -311.965735 where: bonds (distance) C4'-P energy: -61.084 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -68.160 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -92.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -980.048767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.048767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.048767 (E_RNA) where: Base-Base interactions energy: -680.920 where: short stacking energy: -291.887 Base-Backbone interact. energy: -0.168 local terms energy: -298.961406 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -66.798 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -88.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -945.964796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.964796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.964796 (E_RNA) where: Base-Base interactions energy: -669.353 where: short stacking energy: -257.646 Base-Backbone interact. energy: 0.220 local terms energy: -276.831502 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -58.913 flat angles C4'-P-C4' energy: -55.516 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -71.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -897.999683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.999683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.999683 (E_RNA) where: Base-Base interactions energy: -626.651 where: short stacking energy: -270.360 Base-Backbone interact. energy: 1.333 local terms energy: -272.681653 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -78.893 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: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -888.494144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.494144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.494144 (E_RNA) where: Base-Base interactions energy: -604.004 where: short stacking energy: -245.831 Base-Backbone interact. energy: -0.833 local terms energy: -283.656646 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -58.844 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -77.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -712.319664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.319664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.319664 (E_RNA) where: Base-Base interactions energy: -463.279 where: short stacking energy: -217.866 Base-Backbone interact. energy: -0.020 local terms energy: -249.020686 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -61.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -665.877392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.877392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.877392 (E_RNA) where: Base-Base interactions energy: -438.418 where: short stacking energy: -212.380 Base-Backbone interact. energy: -0.413 local terms energy: -227.046476 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -598.173061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.173061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.173061 (E_RNA) where: Base-Base interactions energy: -378.797 where: short stacking energy: -174.788 Base-Backbone interact. energy: -0.610 local terms energy: -218.766795 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -545.625263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.625263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.625263 (E_RNA) where: Base-Base interactions energy: -346.150 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.342 local terms energy: -199.132844 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -280.095759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.095759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.095759 (E_RNA) where: Base-Base interactions energy: -141.320 where: short stacking energy: -84.626 Base-Backbone interact. energy: 1.215 local terms energy: -139.990285 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: 2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1050.277745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.277745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.277745 (E_RNA) where: Base-Base interactions energy: -732.396 where: short stacking energy: -316.371 Base-Backbone interact. energy: -1.056 local terms energy: -316.825150 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -60.934 flat angles P-C4'-P energy: -49.260 tors. eta vs tors. theta energy: -95.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1000.149200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.149200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.149200 (E_RNA) where: Base-Base interactions energy: -685.473 where: short stacking energy: -289.605 Base-Backbone interact. energy: -2.260 local terms energy: -312.416196 where: bonds (distance) C4'-P energy: -61.549 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -65.451 flat angles P-C4'-P energy: -49.045 tors. eta vs tors. theta energy: -84.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -934.210637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.210637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.210637 (E_RNA) where: Base-Base interactions energy: -647.212 where: short stacking energy: -273.133 Base-Backbone interact. energy: -1.783 local terms energy: -285.215290 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -73.609 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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -923.697386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.697386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.697386 (E_RNA) where: Base-Base interactions energy: -650.050 where: short stacking energy: -272.623 Base-Backbone interact. energy: 0.079 local terms energy: -273.726804 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -78.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -858.521315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.521315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.521315 (E_RNA) where: Base-Base interactions energy: -613.089 where: short stacking energy: -248.719 Base-Backbone interact. energy: 0.503 local terms energy: -245.935303 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -72.331 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: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -706.200131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.200131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.200131 (E_RNA) where: Base-Base interactions energy: -458.431 where: short stacking energy: -232.942 Base-Backbone interact. energy: 2.775 local terms energy: -250.543585 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -59.404 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -34.014 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: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -698.034736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.034736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.034736 (E_RNA) where: Base-Base interactions energy: -464.747 where: short stacking energy: -210.780 Base-Backbone interact. energy: -1.673 local terms energy: -231.614207 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -604.711158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.711158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.711158 (E_RNA) where: Base-Base interactions energy: -393.165 where: short stacking energy: -171.293 Base-Backbone interact. energy: 0.046 local terms energy: -211.592143 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -595.839103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.839103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.839103 (E_RNA) where: Base-Base interactions energy: -372.771 where: short stacking energy: -184.906 Base-Backbone interact. energy: -2.320 local terms energy: -220.748573 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -245.977939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.977939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.977939 (E_RNA) where: Base-Base interactions energy: -118.549 where: short stacking energy: -59.639 Base-Backbone interact. energy: 0.643 local terms energy: -128.071305 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: 16.601 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: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1035.780041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.780041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.780041 (E_RNA) where: Base-Base interactions energy: -725.746 where: short stacking energy: -308.545 Base-Backbone interact. energy: -0.230 local terms energy: -309.804659 where: bonds (distance) C4'-P energy: -58.943 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -45.477 tors. eta vs tors. theta energy: -90.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -998.649625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.649625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.649625 (E_RNA) where: Base-Base interactions energy: -694.616 where: short stacking energy: -272.930 Base-Backbone interact. energy: 0.550 local terms energy: -304.584003 where: bonds (distance) C4'-P energy: -60.878 bonds (distance) P-C4' energy: -59.270 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -78.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -947.747982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.747982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.747982 (E_RNA) where: Base-Base interactions energy: -660.550 where: short stacking energy: -277.142 Base-Backbone interact. energy: -1.680 local terms energy: -285.518066 where: bonds (distance) C4'-P energy: -63.404 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -78.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -917.150722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.150722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.150722 (E_RNA) where: Base-Base interactions energy: -647.410 where: short stacking energy: -249.736 Base-Backbone interact. energy: 0.936 local terms energy: -270.677011 where: bonds (distance) C4'-P energy: -56.002 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -72.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -875.560244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.560244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.560244 (E_RNA) where: Base-Base interactions energy: -604.930 where: short stacking energy: -250.140 Base-Backbone interact. energy: -1.704 local terms energy: -268.926036 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -72.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -702.641549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.641549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.641549 (E_RNA) where: Base-Base interactions energy: -468.088 where: short stacking energy: -224.143 Base-Backbone interact. energy: 4.980 local terms energy: -239.533502 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -679.543995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.543995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.543995 (E_RNA) where: Base-Base interactions energy: -439.587 where: short stacking energy: -188.779 Base-Backbone interact. energy: -0.283 local terms energy: -239.673466 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -44.474 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: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -575.778459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.778459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.778459 (E_RNA) where: Base-Base interactions energy: -398.239 where: short stacking energy: -173.830 Base-Backbone interact. energy: -0.312 local terms energy: -177.227293 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -30.286 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: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -535.887339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.887339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.887339 (E_RNA) where: Base-Base interactions energy: -325.818 where: short stacking energy: -173.492 Base-Backbone interact. energy: 0.698 local terms energy: -210.767088 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -249.769459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.769459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.769459 (E_RNA) where: Base-Base interactions energy: -103.205 where: short stacking energy: -63.410 Base-Backbone interact. energy: -1.175 local terms energy: -145.389074 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: 9.364 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: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1036.574295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.574295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.574295 (E_RNA) where: Base-Base interactions energy: -740.298 where: short stacking energy: -311.783 Base-Backbone interact. energy: 1.135 local terms energy: -297.411993 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -66.336 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -91.316 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1006.768426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.768426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.768426 (E_RNA) where: Base-Base interactions energy: -725.832 where: short stacking energy: -297.463 Base-Backbone interact. energy: -1.947 local terms energy: -278.990059 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -59.124 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -944.176563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.176563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.176563 (E_RNA) where: Base-Base interactions energy: -665.281 where: short stacking energy: -270.421 Base-Backbone interact. energy: 1.961 local terms energy: -280.857049 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -78.434 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: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -945.750793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.750793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.750793 (E_RNA) where: Base-Base interactions energy: -646.527 where: short stacking energy: -251.371 Base-Backbone interact. energy: -1.463 local terms energy: -297.760383 where: bonds (distance) C4'-P energy: -56.173 bonds (distance) P-C4' energy: -60.470 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -82.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -885.905186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.905186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.905186 (E_RNA) where: Base-Base interactions energy: -615.341 where: short stacking energy: -265.104 Base-Backbone interact. energy: -0.859 local terms energy: -269.704890 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -73.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -688.444413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.444413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.444413 (E_RNA) where: Base-Base interactions energy: -456.776 where: short stacking energy: -202.523 Base-Backbone interact. energy: 5.210 local terms energy: -236.878854 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -703.891141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.891141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.891141 (E_RNA) where: Base-Base interactions energy: -470.660 where: short stacking energy: -230.933 Base-Backbone interact. energy: 0.939 local terms energy: -234.170564 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -63.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -558.005486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.005486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.005486 (E_RNA) where: Base-Base interactions energy: -366.527 where: short stacking energy: -171.613 Base-Backbone interact. energy: 1.845 local terms energy: -193.323398 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -610.824352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.824352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.824352 (E_RNA) where: Base-Base interactions energy: -393.530 where: short stacking energy: -195.955 Base-Backbone interact. energy: 1.925 local terms energy: -219.218780 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -253.994516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.994516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.994516 (E_RNA) where: Base-Base interactions energy: -105.222 where: short stacking energy: -72.148 Base-Backbone interact. energy: 0.869 local terms energy: -149.641223 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1010.805791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.805791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.805791 (E_RNA) where: Base-Base interactions energy: -698.945 where: short stacking energy: -285.065 Base-Backbone interact. energy: -2.735 local terms energy: -309.126129 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -71.458 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -83.675 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: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1006.735249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.735249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.735249 (E_RNA) where: Base-Base interactions energy: -717.659 where: short stacking energy: -309.591 Base-Backbone interact. energy: -0.137 local terms energy: -288.938793 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -65.215 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -86.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -945.152260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.152260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.152260 (E_RNA) where: Base-Base interactions energy: -655.429 where: short stacking energy: -271.342 Base-Backbone interact. energy: 0.261 local terms energy: -289.984972 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -78.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -918.584250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.584250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.584250 (E_RNA) where: Base-Base interactions energy: -639.306 where: short stacking energy: -269.620 Base-Backbone interact. energy: -0.256 local terms energy: -279.022688 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -86.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -878.383101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.383101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.383101 (E_RNA) where: Base-Base interactions energy: -615.789 where: short stacking energy: -236.631 Base-Backbone interact. energy: -1.860 local terms energy: -260.734595 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -61.333 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -72.183 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: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -708.105903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.105903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.105903 (E_RNA) where: Base-Base interactions energy: -471.351 where: short stacking energy: -212.189 Base-Backbone interact. energy: -2.028 local terms energy: -234.727447 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -48.124 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -640.894422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.894422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.894422 (E_RNA) where: Base-Base interactions energy: -408.942 where: short stacking energy: -186.598 Base-Backbone interact. energy: -0.580 local terms energy: -231.372650 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -44.557 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: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -546.106892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.106892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.106892 (E_RNA) where: Base-Base interactions energy: -340.484 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.460 local terms energy: -205.162524 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -540.273588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.273588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.273588 (E_RNA) where: Base-Base interactions energy: -336.705 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.516 local terms energy: -203.053229 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -235.434443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.434443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.434443 (E_RNA) where: Base-Base interactions energy: -89.404 where: short stacking energy: -59.811 Base-Backbone interact. energy: 1.507 local terms energy: -147.537433 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1015.004901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.004901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.004901 (E_RNA) where: Base-Base interactions energy: -715.231 where: short stacking energy: -290.749 Base-Backbone interact. energy: -0.256 local terms energy: -299.518194 where: bonds (distance) C4'-P energy: -59.400 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -59.843 flat angles P-C4'-P energy: -45.424 tors. eta vs tors. theta energy: -82.984 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: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1007.650350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.650350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.650350 (E_RNA) where: Base-Base interactions energy: -689.886 where: short stacking energy: -295.749 Base-Backbone interact. energy: -0.292 local terms energy: -317.472132 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -60.888 flat angles C4'-P-C4' energy: -63.986 flat angles P-C4'-P energy: -46.024 tors. eta vs tors. theta energy: -92.151 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: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -943.671140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.671140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.671140 (E_RNA) where: Base-Base interactions energy: -662.071 where: short stacking energy: -264.975 Base-Backbone interact. energy: 0.220 local terms energy: -281.819778 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -85.542 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: 237 Temperature: 1.050000 Total energy: -904.366885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.366885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.366885 (E_RNA) where: Base-Base interactions energy: -619.132 where: short stacking energy: -265.895 Base-Backbone interact. energy: -0.302 local terms energy: -284.932911 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -78.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -894.904587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.904587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.904587 (E_RNA) where: Base-Base interactions energy: -618.416 where: short stacking energy: -265.380 Base-Backbone interact. energy: -1.779 local terms energy: -274.709854 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -62.096 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -75.901 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: 237 Temperature: 1.150000 Total energy: -719.517958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.517958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.517958 (E_RNA) where: Base-Base interactions energy: -486.237 where: short stacking energy: -223.270 Base-Backbone interact. energy: 1.433 local terms energy: -234.714262 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -35.237 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -651.159642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.159642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.159642 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -197.368 Base-Backbone interact. energy: -2.214 local terms energy: -216.803390 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -556.983428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.983428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.983428 (E_RNA) where: Base-Base interactions energy: -337.320 where: short stacking energy: -169.382 Base-Backbone interact. energy: -1.227 local terms energy: -218.436672 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -526.265973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.265973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.265973 (E_RNA) where: Base-Base interactions energy: -320.313 where: short stacking energy: -146.705 Base-Backbone interact. energy: -1.880 local terms energy: -204.073069 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -36.302 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: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -235.205412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.205412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.205412 (E_RNA) where: Base-Base interactions energy: -69.568 where: short stacking energy: -66.804 Base-Backbone interact. energy: -1.660 local terms energy: -163.977668 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: 1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1013.251531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.251531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.251531 (E_RNA) where: Base-Base interactions energy: -712.583 where: short stacking energy: -291.413 Base-Backbone interact. energy: -1.045 local terms energy: -299.623462 where: bonds (distance) C4'-P energy: -60.787 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -64.029 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -81.688 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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1015.957823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.957823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.957823 (E_RNA) where: Base-Base interactions energy: -706.616 where: short stacking energy: -309.002 Base-Backbone interact. energy: -0.720 local terms energy: -308.621741 where: bonds (distance) C4'-P energy: -58.001 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -65.827 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -92.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -926.135669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.135669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.135669 (E_RNA) where: Base-Base interactions energy: -623.473 where: short stacking energy: -274.000 Base-Backbone interact. energy: -0.389 local terms energy: -302.273703 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -44.824 tors. eta vs tors. theta energy: -82.823 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: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -917.144669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.144669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.144669 (E_RNA) where: Base-Base interactions energy: -633.397 where: short stacking energy: -259.798 Base-Backbone interact. energy: -2.150 local terms energy: -281.597102 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -73.538 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -871.718889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.718889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.718889 (E_RNA) where: Base-Base interactions energy: -606.422 where: short stacking energy: -254.294 Base-Backbone interact. energy: 2.211 local terms energy: -267.507229 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -70.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -729.921992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.921992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.921992 (E_RNA) where: Base-Base interactions energy: -473.573 where: short stacking energy: -221.442 Base-Backbone interact. energy: -1.154 local terms energy: -255.195281 where: bonds (distance) C4'-P energy: -56.129 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -59.857 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: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -675.674934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.674934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.674934 (E_RNA) where: Base-Base interactions energy: -448.694 where: short stacking energy: -210.947 Base-Backbone interact. energy: -0.185 local terms energy: -226.795595 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -516.314306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.314306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.314306 (E_RNA) where: Base-Base interactions energy: -317.260 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.481 local terms energy: -198.573814 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -529.175964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.175964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.175964 (E_RNA) where: Base-Base interactions energy: -331.354 where: short stacking energy: -163.286 Base-Backbone interact. energy: 1.323 local terms energy: -199.145185 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -265.827250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.827250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.827250 (E_RNA) where: Base-Base interactions energy: -97.752 where: short stacking energy: -87.450 Base-Backbone interact. energy: 1.019 local terms energy: -169.093434 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1007.956470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.956470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.956470 (E_RNA) where: Base-Base interactions energy: -721.849 where: short stacking energy: -288.407 Base-Backbone interact. energy: 1.552 local terms energy: -287.659409 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -63.862 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -77.161 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: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1009.720659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.720659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.720659 (E_RNA) where: Base-Base interactions energy: -714.215 where: short stacking energy: -309.099 Base-Backbone interact. energy: -1.358 local terms energy: -294.147005 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -59.962 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -90.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -957.692324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.692324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.692324 (E_RNA) where: Base-Base interactions energy: -654.975 where: short stacking energy: -281.537 Base-Backbone interact. energy: 1.268 local terms energy: -303.984974 where: bonds (distance) C4'-P energy: -59.024 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -922.960655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.960655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.960655 (E_RNA) where: Base-Base interactions energy: -666.545 where: short stacking energy: -278.499 Base-Backbone interact. energy: 1.451 local terms energy: -257.865896 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -73.901 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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -871.931561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.931561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.931561 (E_RNA) where: Base-Base interactions energy: -604.139 where: short stacking energy: -252.858 Base-Backbone interact. energy: -1.424 local terms energy: -266.367984 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -69.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -723.179606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.179606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.179606 (E_RNA) where: Base-Base interactions energy: -485.280 where: short stacking energy: -233.737 Base-Backbone interact. energy: -0.134 local terms energy: -237.765529 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -675.389056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.389056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.389056 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -199.001 Base-Backbone interact. energy: -2.231 local terms energy: -232.843692 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -524.822976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.822976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.822976 (E_RNA) where: Base-Base interactions energy: -331.271 where: short stacking energy: -154.723 Base-Backbone interact. energy: 2.404 local terms energy: -195.955774 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -498.685456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.685456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.685456 (E_RNA) where: Base-Base interactions energy: -307.522 where: short stacking energy: -153.807 Base-Backbone interact. energy: -1.590 local terms energy: -189.573194 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -31.496 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: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -236.277963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.277963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.277963 (E_RNA) where: Base-Base interactions energy: -80.625 where: short stacking energy: -71.319 Base-Backbone interact. energy: 2.146 local terms energy: -157.799217 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1009.805023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.805023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.805023 (E_RNA) where: Base-Base interactions energy: -701.620 where: short stacking energy: -300.723 Base-Backbone interact. energy: -3.011 local terms energy: -305.174161 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -62.632 flat angles P-C4'-P energy: -46.983 tors. eta vs tors. theta energy: -93.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -995.652337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.652337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.652337 (E_RNA) where: Base-Base interactions energy: -707.640 where: short stacking energy: -291.784 Base-Backbone interact. energy: -0.944 local terms energy: -287.067690 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -47.988 tors. eta vs tors. theta energy: -77.713 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: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -956.048746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.048746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.048746 (E_RNA) where: Base-Base interactions energy: -656.714 where: short stacking energy: -284.028 Base-Backbone interact. energy: -1.234 local terms energy: -298.101080 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -89.075 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: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -909.097484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.097484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.097484 (E_RNA) where: Base-Base interactions energy: -653.369 where: short stacking energy: -265.327 Base-Backbone interact. energy: -2.473 local terms energy: -253.255963 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -851.088714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.088714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.088714 (E_RNA) where: Base-Base interactions energy: -583.769 where: short stacking energy: -243.541 Base-Backbone interact. energy: -2.574 local terms energy: -264.745508 where: bonds (distance) C4'-P energy: -51.812 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -71.786 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: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -743.586648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.586648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.586648 (E_RNA) where: Base-Base interactions energy: -511.019 where: short stacking energy: -227.019 Base-Backbone interact. energy: -0.775 local terms energy: -231.793484 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -661.082083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.082083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.082083 (E_RNA) where: Base-Base interactions energy: -423.282 where: short stacking energy: -190.221 Base-Backbone interact. energy: -0.286 local terms energy: -237.514116 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -38.944 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: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -571.146210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.146210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.146210 (E_RNA) where: Base-Base interactions energy: -346.143 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.694 local terms energy: -224.310001 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -33.983 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: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -508.914333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.914333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.914333 (E_RNA) where: Base-Base interactions energy: -333.418 where: short stacking energy: -152.781 Base-Backbone interact. energy: -0.285 local terms energy: -175.211605 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -21.672 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: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -239.793502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.793502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.793502 (E_RNA) where: Base-Base interactions energy: -92.825 where: short stacking energy: -67.720 Base-Backbone interact. energy: -0.217 local terms energy: -146.751657 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: 6.166 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: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1022.588462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.588462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.588462 (E_RNA) where: Base-Base interactions energy: -707.376 where: short stacking energy: -305.373 Base-Backbone interact. energy: -1.416 local terms energy: -313.796203 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -59.933 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -95.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -983.812951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.812951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.812951 (E_RNA) where: Base-Base interactions energy: -688.254 where: short stacking energy: -292.792 Base-Backbone interact. energy: -0.137 local terms energy: -295.421282 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -87.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -950.294806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.294806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.294806 (E_RNA) where: Base-Base interactions energy: -651.631 where: short stacking energy: -281.269 Base-Backbone interact. energy: -0.938 local terms energy: -297.724898 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -46.830 tors. eta vs tors. theta energy: -80.850 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: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -956.676022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.676022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.676022 (E_RNA) where: Base-Base interactions energy: -666.120 where: short stacking energy: -287.905 Base-Backbone interact. energy: -2.805 local terms energy: -287.750638 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -67.008 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -84.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -827.157330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.157330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.157330 (E_RNA) where: Base-Base interactions energy: -569.656 where: short stacking energy: -257.815 Base-Backbone interact. energy: -0.234 local terms energy: -257.267649 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -71.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -710.723897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.723897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.723897 (E_RNA) where: Base-Base interactions energy: -463.422 where: short stacking energy: -197.303 Base-Backbone interact. energy: -1.202 local terms energy: -246.099833 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -613.854474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.854474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.854474 (E_RNA) where: Base-Base interactions energy: -410.125 where: short stacking energy: -182.019 Base-Backbone interact. energy: 0.850 local terms energy: -204.579104 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -544.079154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.079154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.079154 (E_RNA) where: Base-Base interactions energy: -341.885 where: short stacking energy: -166.945 Base-Backbone interact. energy: -2.038 local terms energy: -200.156209 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -544.605567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.605567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.605567 (E_RNA) where: Base-Base interactions energy: -345.438 where: short stacking energy: -176.687 Base-Backbone interact. energy: -1.575 local terms energy: -197.592207 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -32.122 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: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -260.762996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.762996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.762996 (E_RNA) where: Base-Base interactions energy: -104.268 where: short stacking energy: -79.766 Base-Backbone interact. energy: -0.413 local terms energy: -156.082055 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1012.254414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.254414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.254414 (E_RNA) where: Base-Base interactions energy: -711.522 where: short stacking energy: -300.292 Base-Backbone interact. energy: -2.140 local terms energy: -298.591736 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -67.332 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -93.437 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -999.137888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.137888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.137888 (E_RNA) where: Base-Base interactions energy: -701.461 where: short stacking energy: -281.786 Base-Backbone interact. energy: -0.812 local terms energy: -296.865392 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -86.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -960.085160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.085160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.085160 (E_RNA) where: Base-Base interactions energy: -666.717 where: short stacking energy: -280.856 Base-Backbone interact. energy: -0.951 local terms energy: -292.416972 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -66.069 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -85.157 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -926.809581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.809581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.809581 (E_RNA) where: Base-Base interactions energy: -661.822 where: short stacking energy: -267.080 Base-Backbone interact. energy: 1.156 local terms energy: -266.144423 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -64.733 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -75.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -868.373175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.373175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.373175 (E_RNA) where: Base-Base interactions energy: -586.963 where: short stacking energy: -240.623 Base-Backbone interact. energy: 0.082 local terms energy: -281.491968 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -75.769 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: 242 Temperature: 1.150000 Total energy: -725.293006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.293006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.293006 (E_RNA) where: Base-Base interactions energy: -486.955 where: short stacking energy: -228.743 Base-Backbone interact. energy: -1.062 local terms energy: -237.276409 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -61.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -631.930483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.930483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.930483 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -183.768 Base-Backbone interact. energy: -2.096 local terms energy: -204.987210 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -32.143 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: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -558.541520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.541520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.541520 (E_RNA) where: Base-Base interactions energy: -346.084 where: short stacking energy: -161.831 Base-Backbone interact. energy: -2.354 local terms energy: -210.103602 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -560.256216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.256216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.256216 (E_RNA) where: Base-Base interactions energy: -350.879 where: short stacking energy: -178.735 Base-Backbone interact. energy: -1.875 local terms energy: -207.502215 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -252.342131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.342131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.342131 (E_RNA) where: Base-Base interactions energy: -98.325 where: short stacking energy: -78.642 Base-Backbone interact. energy: -0.921 local terms energy: -153.096228 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: 4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1037.416683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.416683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.416683 (E_RNA) where: Base-Base interactions energy: -705.651 where: short stacking energy: -306.151 Base-Backbone interact. energy: -2.186 local terms energy: -329.579980 where: bonds (distance) C4'-P energy: -64.094 bonds (distance) P-C4' energy: -63.560 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -92.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -993.958927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.958927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.958927 (E_RNA) where: Base-Base interactions energy: -699.765 where: short stacking energy: -289.447 Base-Backbone interact. energy: -0.802 local terms energy: -293.391052 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -58.637 flat angles C4'-P-C4' energy: -60.121 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -83.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -984.019384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.019384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.019384 (E_RNA) where: Base-Base interactions energy: -691.333 where: short stacking energy: -281.703 Base-Backbone interact. energy: -0.359 local terms energy: -292.327420 where: bonds (distance) C4'-P energy: -65.185 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -86.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -932.273658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.273658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.273658 (E_RNA) where: Base-Base interactions energy: -632.816 where: short stacking energy: -259.908 Base-Backbone interact. energy: 4.736 local terms energy: -304.194572 where: bonds (distance) C4'-P energy: -63.565 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -67.014 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -77.700 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: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -876.641344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.641344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.641344 (E_RNA) where: Base-Base interactions energy: -613.326 where: short stacking energy: -252.620 Base-Backbone interact. energy: 0.952 local terms energy: -264.267477 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -74.826 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: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -689.832069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.832069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.832069 (E_RNA) where: Base-Base interactions energy: -461.703 where: short stacking energy: -211.571 Base-Backbone interact. energy: -0.828 local terms energy: -227.300265 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -37.021 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: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -645.645260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.645260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.645260 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -192.797 Base-Backbone interact. energy: -0.603 local terms energy: -220.634425 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -550.220090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.220090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.220090 (E_RNA) where: Base-Base interactions energy: -345.102 where: short stacking energy: -160.204 Base-Backbone interact. energy: 1.061 local terms energy: -206.179738 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -29.254 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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -509.407455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.407455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.407455 (E_RNA) where: Base-Base interactions energy: -324.178 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.737 local terms energy: -184.493199 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -30.416 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: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -252.686395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.686395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.686395 (E_RNA) where: Base-Base interactions energy: -83.763 where: short stacking energy: -65.907 Base-Backbone interact. energy: -0.521 local terms energy: -168.402277 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -38.065 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: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1014.217867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.217867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.217867 (E_RNA) where: Base-Base interactions energy: -701.654 where: short stacking energy: -303.868 Base-Backbone interact. energy: 0.660 local terms energy: -313.223844 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -65.740 flat angles C4'-P-C4' energy: -65.327 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -88.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -983.028231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.028231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.028231 (E_RNA) where: Base-Base interactions energy: -703.471 where: short stacking energy: -285.938 Base-Backbone interact. energy: 1.012 local terms energy: -280.569278 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -57.338 flat angles P-C4'-P energy: -44.395 tors. eta vs tors. theta energy: -85.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -964.249841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.249841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.249841 (E_RNA) where: Base-Base interactions energy: -671.143 where: short stacking energy: -281.686 Base-Backbone interact. energy: -0.339 local terms energy: -292.767177 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -79.388 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: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -945.078922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.078922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.078922 (E_RNA) where: Base-Base interactions energy: -656.179 where: short stacking energy: -279.336 Base-Backbone interact. energy: -0.661 local terms energy: -288.239236 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -65.889 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -84.552 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -894.700912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.700912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.700912 (E_RNA) where: Base-Base interactions energy: -614.926 where: short stacking energy: -259.864 Base-Backbone interact. energy: -0.973 local terms energy: -278.802490 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -80.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -732.784427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.784427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.784427 (E_RNA) where: Base-Base interactions energy: -511.544 where: short stacking energy: -235.043 Base-Backbone interact. energy: -0.356 local terms energy: -220.884378 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -71.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -649.410782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.410782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.410782 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -220.655 Base-Backbone interact. energy: 0.074 local terms energy: -218.519623 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -33.545 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: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -571.449449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.449449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.449449 (E_RNA) where: Base-Base interactions energy: -370.736 where: short stacking energy: -188.281 Base-Backbone interact. energy: 0.377 local terms energy: -201.091000 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -29.648 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: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -450.162754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.162754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.162754 (E_RNA) where: Base-Base interactions energy: -280.639 where: short stacking energy: -132.940 Base-Backbone interact. energy: -1.254 local terms energy: -168.270600 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -239.281809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.281809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.281809 (E_RNA) where: Base-Base interactions energy: -97.420 where: short stacking energy: -73.305 Base-Backbone interact. energy: 1.666 local terms energy: -143.528449 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -64.564 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: 5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1039.136806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.136806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.136806 (E_RNA) where: Base-Base interactions energy: -714.065 where: short stacking energy: -318.449 Base-Backbone interact. energy: -1.349 local terms energy: -323.722459 where: bonds (distance) C4'-P energy: -57.728 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -48.202 tors. eta vs tors. theta energy: -98.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -981.815237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.815237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.815237 (E_RNA) where: Base-Base interactions energy: -687.693 where: short stacking energy: -289.281 Base-Backbone interact. energy: -2.581 local terms energy: -291.540618 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -81.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -932.336241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.336241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.336241 (E_RNA) where: Base-Base interactions energy: -648.679 where: short stacking energy: -267.727 Base-Backbone interact. energy: 6.084 local terms energy: -289.741321 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -78.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -889.567157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.567157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.567157 (E_RNA) where: Base-Base interactions energy: -603.330 where: short stacking energy: -253.374 Base-Backbone interact. energy: -1.036 local terms energy: -285.201576 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -79.931 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: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -913.946547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.946547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.946547 (E_RNA) where: Base-Base interactions energy: -632.604 where: short stacking energy: -272.729 Base-Backbone interact. energy: 4.013 local terms energy: -285.355708 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -88.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -747.894088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.894088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.894088 (E_RNA) where: Base-Base interactions energy: -504.597 where: short stacking energy: -231.639 Base-Backbone interact. energy: -1.455 local terms energy: -241.842076 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -31.061 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: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -655.957314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.957314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.957314 (E_RNA) where: Base-Base interactions energy: -426.954 where: short stacking energy: -210.485 Base-Backbone interact. energy: -0.792 local terms energy: -228.210622 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -570.926758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.926758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.926758 (E_RNA) where: Base-Base interactions energy: -354.179 where: short stacking energy: -176.302 Base-Backbone interact. energy: -0.880 local terms energy: -215.867957 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -59.807 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -467.813914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.813914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.813914 (E_RNA) where: Base-Base interactions energy: -290.666 where: short stacking energy: -144.111 Base-Backbone interact. energy: -0.359 local terms energy: -176.789634 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -249.317649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.317649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.317649 (E_RNA) where: Base-Base interactions energy: -81.005 where: short stacking energy: -65.008 Base-Backbone interact. energy: -2.609 local terms energy: -165.703655 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -4.896 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: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1018.290432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.290432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.290432 (E_RNA) where: Base-Base interactions energy: -710.450 where: short stacking energy: -296.270 Base-Backbone interact. energy: -0.519 local terms energy: -307.321988 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -64.752 flat angles P-C4'-P energy: -47.107 tors. eta vs tors. theta energy: -84.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -981.592124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.592124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.592124 (E_RNA) where: Base-Base interactions energy: -684.159 where: short stacking energy: -276.257 Base-Backbone interact. energy: -1.425 local terms energy: -296.007547 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -61.765 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -83.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -947.115350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.115350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.115350 (E_RNA) where: Base-Base interactions energy: -661.465 where: short stacking energy: -270.453 Base-Backbone interact. energy: -0.855 local terms energy: -284.795090 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -78.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -890.811434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.811434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.811434 (E_RNA) where: Base-Base interactions energy: -630.253 where: short stacking energy: -252.410 Base-Backbone interact. energy: -0.592 local terms energy: -259.965622 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -77.372 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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -916.597571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.597571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.597571 (E_RNA) where: Base-Base interactions energy: -629.879 where: short stacking energy: -262.768 Base-Backbone interact. energy: 0.067 local terms energy: -286.785947 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -60.107 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -80.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -755.343058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.343058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.343058 (E_RNA) where: Base-Base interactions energy: -507.320 where: short stacking energy: -222.193 Base-Backbone interact. energy: -1.959 local terms energy: -246.063991 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -63.078 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -689.984754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.984754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.984754 (E_RNA) where: Base-Base interactions energy: -458.244 where: short stacking energy: -211.545 Base-Backbone interact. energy: -0.785 local terms energy: -230.955072 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -49.297 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: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -563.913152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.913152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.913152 (E_RNA) where: Base-Base interactions energy: -346.505 where: short stacking energy: -171.261 Base-Backbone interact. energy: -1.168 local terms energy: -216.239665 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -437.579872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.579872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.579872 (E_RNA) where: Base-Base interactions energy: -261.600 where: short stacking energy: -127.604 Base-Backbone interact. energy: 0.213 local terms energy: -176.193056 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -256.644362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.644362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.644362 (E_RNA) where: Base-Base interactions energy: -100.227 where: short stacking energy: -83.710 Base-Backbone interact. energy: -1.525 local terms energy: -154.892490 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: 8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1028.154321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.154321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.154321 (E_RNA) where: Base-Base interactions energy: -725.389 where: short stacking energy: -318.316 Base-Backbone interact. energy: -2.060 local terms energy: -300.705610 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -59.949 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -90.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -972.237447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.237447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.237447 (E_RNA) where: Base-Base interactions energy: -675.772 where: short stacking energy: -289.013 Base-Backbone interact. energy: -0.247 local terms energy: -296.218196 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -65.704 flat angles P-C4'-P energy: -49.959 tors. eta vs tors. theta energy: -81.842 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: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -974.369660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.369660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.369660 (E_RNA) where: Base-Base interactions energy: -675.392 where: short stacking energy: -277.728 Base-Backbone interact. energy: -1.279 local terms energy: -297.699018 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -61.595 flat angles C4'-P-C4' energy: -57.621 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -77.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -932.320014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.320014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.320014 (E_RNA) where: Base-Base interactions energy: -645.756 where: short stacking energy: -285.317 Base-Backbone interact. energy: -0.388 local terms energy: -286.175330 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -58.602 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -88.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -896.456498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.456498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.456498 (E_RNA) where: Base-Base interactions energy: -619.995 where: short stacking energy: -260.008 Base-Backbone interact. energy: -0.789 local terms energy: -275.672449 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -60.540 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -76.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -761.706744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.706744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.706744 (E_RNA) where: Base-Base interactions energy: -516.152 where: short stacking energy: -213.518 Base-Backbone interact. energy: -0.824 local terms energy: -244.730590 where: bonds (distance) C4'-P energy: -56.453 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -667.569591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.569591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.569591 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -194.710 Base-Backbone interact. energy: -1.903 local terms energy: -237.469391 where: bonds (distance) C4'-P energy: -56.029 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -26.967 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: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -483.788110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.788110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.788110 (E_RNA) where: Base-Base interactions energy: -292.145 where: short stacking energy: -157.232 Base-Backbone interact. energy: 0.551 local terms energy: -192.194814 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -523.115473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.115473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.115473 (E_RNA) where: Base-Base interactions energy: -349.964 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.812 local terms energy: -172.339500 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -25.733 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: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -244.569405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.569405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.569405 (E_RNA) where: Base-Base interactions energy: -86.664 where: short stacking energy: -69.829 Base-Backbone interact. energy: 3.810 local terms energy: -161.715870 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: 6.568 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: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1031.469890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.469890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.469890 (E_RNA) where: Base-Base interactions energy: -717.618 where: short stacking energy: -315.144 Base-Backbone interact. energy: -0.457 local terms energy: -313.395444 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -67.844 flat angles P-C4'-P energy: -48.636 tors. eta vs tors. theta energy: -86.401 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: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -969.038388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.038388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.038388 (E_RNA) where: Base-Base interactions energy: -678.201 where: short stacking energy: -292.627 Base-Backbone interact. energy: -1.370 local terms energy: -289.468186 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -46.793 tors. eta vs tors. theta energy: -81.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -974.815794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.815794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.815794 (E_RNA) where: Base-Base interactions energy: -677.927 where: short stacking energy: -278.350 Base-Backbone interact. energy: -0.219 local terms energy: -296.670064 where: bonds (distance) C4'-P energy: -58.890 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -62.158 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -84.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -929.232015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.232015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.232015 (E_RNA) where: Base-Base interactions energy: -676.765 where: short stacking energy: -274.673 Base-Backbone interact. energy: 0.770 local terms energy: -253.236994 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -83.165 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: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -915.974935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.974935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.974935 (E_RNA) where: Base-Base interactions energy: -621.330 where: short stacking energy: -256.888 Base-Backbone interact. energy: -0.886 local terms energy: -293.758946 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -83.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -765.646795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.646795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.646795 (E_RNA) where: Base-Base interactions energy: -517.391 where: short stacking energy: -237.845 Base-Backbone interact. energy: 0.085 local terms energy: -248.341323 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -57.048 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -57.162 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: 248 Temperature: 1.200000 Total energy: -652.257009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.257009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.257009 (E_RNA) where: Base-Base interactions energy: -417.256 where: short stacking energy: -206.092 Base-Backbone interact. energy: -2.020 local terms energy: -232.980635 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -30.483 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: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -466.744320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.744320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.744320 (E_RNA) where: Base-Base interactions energy: -272.170 where: short stacking energy: -130.005 Base-Backbone interact. energy: -0.218 local terms energy: -194.356255 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -14.639 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: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -509.606160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.606160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.606160 (E_RNA) where: Base-Base interactions energy: -294.217 where: short stacking energy: -136.447 Base-Backbone interact. energy: -1.390 local terms energy: -213.998383 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -253.035914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.035914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.035914 (E_RNA) where: Base-Base interactions energy: -124.672 where: short stacking energy: -80.433 Base-Backbone interact. energy: 5.466 local terms energy: -133.829814 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1015.322645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.322645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.322645 (E_RNA) where: Base-Base interactions energy: -689.197 where: short stacking energy: -297.497 Base-Backbone interact. energy: -1.764 local terms energy: -324.361258 where: bonds (distance) C4'-P energy: -59.578 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -63.029 flat angles P-C4'-P energy: -51.565 tors. eta vs tors. theta energy: -92.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -974.499757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.499757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.499757 (E_RNA) where: Base-Base interactions energy: -666.118 where: short stacking energy: -283.112 Base-Backbone interact. energy: -3.178 local terms energy: -305.203978 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -59.521 flat angles C4'-P-C4' energy: -61.142 flat angles P-C4'-P energy: -50.856 tors. eta vs tors. theta energy: -76.239 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: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -945.539705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.539705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.539705 (E_RNA) where: Base-Base interactions energy: -646.126 where: short stacking energy: -280.494 Base-Backbone interact. energy: -2.879 local terms energy: -296.535392 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -83.239 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: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -935.442792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.442792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.442792 (E_RNA) where: Base-Base interactions energy: -652.661 where: short stacking energy: -264.060 Base-Backbone interact. energy: -0.981 local terms energy: -281.801346 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -58.646 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -77.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -904.083537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.083537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.083537 (E_RNA) where: Base-Base interactions energy: -625.950 where: short stacking energy: -264.171 Base-Backbone interact. energy: -0.836 local terms energy: -277.297633 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -80.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -789.015481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.015481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.015481 (E_RNA) where: Base-Base interactions energy: -546.109 where: short stacking energy: -238.397 Base-Backbone interact. energy: -0.822 local terms energy: -242.083976 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -62.429 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -651.779283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.779283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.779283 (E_RNA) where: Base-Base interactions energy: -411.597 where: short stacking energy: -196.770 Base-Backbone interact. energy: -0.940 local terms energy: -239.242635 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -554.158790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.158790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.158790 (E_RNA) where: Base-Base interactions energy: -344.669 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.656 local terms energy: -208.833520 where: bonds (distance) C4'-P energy: -57.173 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -35.983 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: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -471.607679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.607679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.607679 (E_RNA) where: Base-Base interactions energy: -293.649 where: short stacking energy: -119.651 Base-Backbone interact. energy: -2.198 local terms energy: -175.760564 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -281.620859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.620859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.620859 (E_RNA) where: Base-Base interactions energy: -104.797 where: short stacking energy: -84.238 Base-Backbone interact. energy: 0.942 local terms energy: -177.765936 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1035.521829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.521829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.521829 (E_RNA) where: Base-Base interactions energy: -730.594 where: short stacking energy: -314.322 Base-Backbone interact. energy: -2.835 local terms energy: -302.092801 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -48.487 tors. eta vs tors. theta energy: -93.408 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: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -970.373436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.373436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.373436 (E_RNA) where: Base-Base interactions energy: -672.128 where: short stacking energy: -266.179 Base-Backbone interact. energy: 1.248 local terms energy: -299.493052 where: bonds (distance) C4'-P energy: -64.081 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -82.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -963.637953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.637953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.637953 (E_RNA) where: Base-Base interactions energy: -683.909 where: short stacking energy: -279.709 Base-Backbone interact. energy: -0.492 local terms energy: -279.237207 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -79.151 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: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -936.908633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.908633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.908633 (E_RNA) where: Base-Base interactions energy: -654.520 where: short stacking energy: -268.118 Base-Backbone interact. energy: -2.324 local terms energy: -280.065055 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -54.952 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -80.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -865.551871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.551871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.551871 (E_RNA) where: Base-Base interactions energy: -585.469 where: short stacking energy: -250.521 Base-Backbone interact. energy: -0.515 local terms energy: -279.568303 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -76.233 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -801.793219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.793219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.793219 (E_RNA) where: Base-Base interactions energy: -550.862 where: short stacking energy: -250.901 Base-Backbone interact. energy: -0.931 local terms energy: -249.999621 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -67.534 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: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -661.646809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.646809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.646809 (E_RNA) where: Base-Base interactions energy: -428.665 where: short stacking energy: -193.863 Base-Backbone interact. energy: -0.508 local terms energy: -232.473297 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -580.458354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.458354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.458354 (E_RNA) where: Base-Base interactions energy: -359.761 where: short stacking energy: -189.302 Base-Backbone interact. energy: 0.595 local terms energy: -221.292324 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -433.472195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.472195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.472195 (E_RNA) where: Base-Base interactions energy: -257.303 where: short stacking energy: -139.854 Base-Backbone interact. energy: 0.640 local terms energy: -176.809469 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -272.819760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.819760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.819760 (E_RNA) where: Base-Base interactions energy: -120.879 where: short stacking energy: -80.285 Base-Backbone interact. energy: -1.389 local terms energy: -150.552036 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: 2.600 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: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1014.635503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.635503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.635503 (E_RNA) where: Base-Base interactions energy: -716.631 where: short stacking energy: -310.973 Base-Backbone interact. energy: -0.142 local terms energy: -297.862498 where: bonds (distance) C4'-P energy: -56.250 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -91.158 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: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -988.382072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.382072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.382072 (E_RNA) where: Base-Base interactions energy: -685.689 where: short stacking energy: -290.486 Base-Backbone interact. energy: -0.267 local terms energy: -302.426386 where: bonds (distance) C4'-P energy: -57.715 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -63.098 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -83.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -951.706708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.706708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.706708 (E_RNA) where: Base-Base interactions energy: -659.365 where: short stacking energy: -277.665 Base-Backbone interact. energy: -0.463 local terms energy: -291.878231 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -67.667 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -77.245 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -945.853454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.853454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.853454 (E_RNA) where: Base-Base interactions energy: -652.159 where: short stacking energy: -283.349 Base-Backbone interact. energy: -1.706 local terms energy: -291.989148 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -85.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -877.058380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.058380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.058380 (E_RNA) where: Base-Base interactions energy: -609.088 where: short stacking energy: -259.458 Base-Backbone interact. energy: -2.169 local terms energy: -265.800739 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -72.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -759.276203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.276203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.276203 (E_RNA) where: Base-Base interactions energy: -498.180 where: short stacking energy: -225.898 Base-Backbone interact. energy: -0.029 local terms energy: -261.066910 where: bonds (distance) C4'-P energy: -55.835 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -58.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -650.115993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.115993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.115993 (E_RNA) where: Base-Base interactions energy: -409.664 where: short stacking energy: -195.824 Base-Backbone interact. energy: -1.121 local terms energy: -239.331355 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -529.789259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.789259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.789259 (E_RNA) where: Base-Base interactions energy: -339.966 where: short stacking energy: -167.643 Base-Backbone interact. energy: -1.316 local terms energy: -188.507475 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -457.102199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.102199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.102199 (E_RNA) where: Base-Base interactions energy: -283.983 where: short stacking energy: -126.568 Base-Backbone interact. energy: 0.362 local terms energy: -173.481436 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -11.653 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: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -273.749999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.749999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.749999 (E_RNA) where: Base-Base interactions energy: -123.850 where: short stacking energy: -68.063 Base-Backbone interact. energy: 0.973 local terms energy: -150.872166 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: 12.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1010.082763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.082763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.082763 (E_RNA) where: Base-Base interactions energy: -707.196 where: short stacking energy: -295.517 Base-Backbone interact. energy: -2.220 local terms energy: -300.667165 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -89.573 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: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -991.534141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.534141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.534141 (E_RNA) where: Base-Base interactions energy: -692.703 where: short stacking energy: -273.446 Base-Backbone interact. energy: -1.199 local terms energy: -297.632525 where: bonds (distance) C4'-P energy: -55.921 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -61.251 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -84.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -942.809969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.809969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.809969 (E_RNA) where: Base-Base interactions energy: -664.810 where: short stacking energy: -278.220 Base-Backbone interact. energy: -1.495 local terms energy: -276.505346 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -69.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -969.792613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.792613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.792613 (E_RNA) where: Base-Base interactions energy: -683.081 where: short stacking energy: -292.199 Base-Backbone interact. energy: -0.514 local terms energy: -286.198204 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -63.059 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -88.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -861.643975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.643975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.643975 (E_RNA) where: Base-Base interactions energy: -595.779 where: short stacking energy: -263.531 Base-Backbone interact. energy: -2.289 local terms energy: -263.575838 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -78.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -768.586593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.586593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.586593 (E_RNA) where: Base-Base interactions energy: -519.800 where: short stacking energy: -246.659 Base-Backbone interact. energy: -0.215 local terms energy: -248.571604 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -58.989 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -72.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -634.612505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.612505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.612505 (E_RNA) where: Base-Base interactions energy: -398.439 where: short stacking energy: -188.913 Base-Backbone interact. energy: -0.566 local terms energy: -235.607930 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -66.145 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -545.802762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.802762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.802762 (E_RNA) where: Base-Base interactions energy: -332.622 where: short stacking energy: -154.637 Base-Backbone interact. energy: -0.156 local terms energy: -213.024814 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -436.860102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.860102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.860102 (E_RNA) where: Base-Base interactions energy: -251.611 where: short stacking energy: -124.121 Base-Backbone interact. energy: 2.900 local terms energy: -188.149044 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -27.298 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -239.402960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.402960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.402960 (E_RNA) where: Base-Base interactions energy: -80.088 where: short stacking energy: -50.768 Base-Backbone interact. energy: -1.564 local terms energy: -157.751014 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: 18.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1021.235944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.235944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.235944 (E_RNA) where: Base-Base interactions energy: -712.528 where: short stacking energy: -310.193 Base-Backbone interact. energy: -2.819 local terms energy: -305.888867 where: bonds (distance) C4'-P energy: -59.099 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -90.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -957.540040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.540040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.540040 (E_RNA) where: Base-Base interactions energy: -666.412 where: short stacking energy: -286.751 Base-Backbone interact. energy: -0.682 local terms energy: -290.445943 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -60.555 flat angles C4'-P-C4' energy: -58.085 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -82.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -987.835427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.835427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.835427 (E_RNA) where: Base-Base interactions energy: -704.559 where: short stacking energy: -296.712 Base-Backbone interact. energy: -0.340 local terms energy: -282.936439 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -68.014 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -79.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -928.762199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.762199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.762199 (E_RNA) where: Base-Base interactions energy: -654.670 where: short stacking energy: -282.707 Base-Backbone interact. energy: 0.457 local terms energy: -274.549508 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -82.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -896.655703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.655703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.655703 (E_RNA) where: Base-Base interactions energy: -616.658 where: short stacking energy: -249.691 Base-Backbone interact. energy: -1.361 local terms energy: -278.636731 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -76.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -793.632031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.632031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.632031 (E_RNA) where: Base-Base interactions energy: -524.801 where: short stacking energy: -227.186 Base-Backbone interact. energy: -0.203 local terms energy: -268.628467 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -643.512125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.512125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.512125 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -191.855 Base-Backbone interact. energy: -0.353 local terms energy: -209.739273 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -45.956 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: 253 Temperature: 1.250000 Total energy: -545.208840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.208840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.208840 (E_RNA) where: Base-Base interactions energy: -337.408 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.582 local terms energy: -207.218660 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -32.967 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: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -425.032470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.032470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.032470 (E_RNA) where: Base-Base interactions energy: -243.967 where: short stacking energy: -108.114 Base-Backbone interact. energy: -2.320 local terms energy: -178.746178 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -7.795 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: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -266.516923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.516923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.516923 (E_RNA) where: Base-Base interactions energy: -102.139 where: short stacking energy: -72.729 Base-Backbone interact. energy: -0.471 local terms energy: -163.907047 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -32.348 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: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1023.767610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.767610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.767610 (E_RNA) where: Base-Base interactions energy: -717.714 where: short stacking energy: -311.004 Base-Backbone interact. energy: -0.502 local terms energy: -305.552075 where: bonds (distance) C4'-P energy: -53.544 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -64.399 flat angles P-C4'-P energy: -43.528 tors. eta vs tors. theta energy: -90.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -939.684001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.684001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.684001 (E_RNA) where: Base-Base interactions energy: -665.711 where: short stacking energy: -271.354 Base-Backbone interact. energy: -1.126 local terms energy: -272.847408 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -71.757 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: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -960.893430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.893430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.893430 (E_RNA) where: Base-Base interactions energy: -682.359 where: short stacking energy: -270.392 Base-Backbone interact. energy: -0.791 local terms energy: -277.743074 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -64.974 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -76.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -946.128706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.128706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.128706 (E_RNA) where: Base-Base interactions energy: -665.147 where: short stacking energy: -265.031 Base-Backbone interact. energy: -1.042 local terms energy: -279.939419 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -83.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -890.968924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.968924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.968924 (E_RNA) where: Base-Base interactions energy: -619.643 where: short stacking energy: -247.168 Base-Backbone interact. energy: -1.198 local terms energy: -270.127932 where: bonds (distance) C4'-P energy: -57.864 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -74.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -821.811275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.811275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.811275 (E_RNA) where: Base-Base interactions energy: -554.475 where: short stacking energy: -226.190 Base-Backbone interact. energy: -0.096 local terms energy: -267.240481 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -35.364 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: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -682.426261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.426261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.426261 (E_RNA) where: Base-Base interactions energy: -440.428 where: short stacking energy: -195.311 Base-Backbone interact. energy: -1.292 local terms energy: -240.706671 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -57.280 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: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -552.184081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.184081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.184081 (E_RNA) where: Base-Base interactions energy: -356.191 where: short stacking energy: -160.420 Base-Backbone interact. energy: 1.435 local terms energy: -197.427640 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -448.646815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.646815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.646815 (E_RNA) where: Base-Base interactions energy: -289.242 where: short stacking energy: -132.350 Base-Backbone interact. energy: 0.281 local terms energy: -159.686304 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -13.038 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: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -265.301705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.301705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.301705 (E_RNA) where: Base-Base interactions energy: -98.234 where: short stacking energy: -72.885 Base-Backbone interact. energy: -0.733 local terms energy: -166.334304 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: 4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1026.466046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.466046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.466046 (E_RNA) where: Base-Base interactions energy: -716.880 where: short stacking energy: -309.863 Base-Backbone interact. energy: -0.638 local terms energy: -308.948548 where: bonds (distance) C4'-P energy: -59.977 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -60.462 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -91.351 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: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1015.356912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.356912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.356912 (E_RNA) where: Base-Base interactions energy: -708.100 where: short stacking energy: -283.992 Base-Backbone interact. energy: -0.698 local terms energy: -306.559366 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -61.619 flat angles C4'-P-C4' energy: -67.433 flat angles P-C4'-P energy: -49.705 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -940.076778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.076778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.076778 (E_RNA) where: Base-Base interactions energy: -663.993 where: short stacking energy: -269.826 Base-Backbone interact. energy: 0.494 local terms energy: -276.577620 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -74.790 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: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -952.906666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.906666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.906666 (E_RNA) where: Base-Base interactions energy: -662.209 where: short stacking energy: -286.868 Base-Backbone interact. energy: -0.528 local terms energy: -290.170314 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -82.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -875.944943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.944943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.944943 (E_RNA) where: Base-Base interactions energy: -605.916 where: short stacking energy: -238.815 Base-Backbone interact. energy: -0.600 local terms energy: -269.429584 where: bonds (distance) C4'-P energy: -56.824 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -74.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -857.468951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.468951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.468951 (E_RNA) where: Base-Base interactions energy: -599.006 where: short stacking energy: -259.481 Base-Backbone interact. energy: -1.071 local terms energy: -257.391105 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -67.984 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: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -681.424402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.424402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.424402 (E_RNA) where: Base-Base interactions energy: -453.474 where: short stacking energy: -209.729 Base-Backbone interact. energy: -1.065 local terms energy: -226.885045 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -49.248 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: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -530.491726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.491726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.491726 (E_RNA) where: Base-Base interactions energy: -334.084 where: short stacking energy: -176.671 Base-Backbone interact. energy: -1.330 local terms energy: -195.077672 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -445.437750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.437750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.437750 (E_RNA) where: Base-Base interactions energy: -238.935 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.910 local terms energy: -205.592468 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -14.523 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: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -246.039809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.039809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.039809 (E_RNA) where: Base-Base interactions energy: -88.674 where: short stacking energy: -63.887 Base-Backbone interact. energy: 1.082 local terms energy: -158.447634 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: 12.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1029.587942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.587942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.587942 (E_RNA) where: Base-Base interactions energy: -717.797 where: short stacking energy: -308.223 Base-Backbone interact. energy: 0.671 local terms energy: -312.462055 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -66.766 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -85.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1008.492877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.492877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.492877 (E_RNA) where: Base-Base interactions energy: -702.968 where: short stacking energy: -283.655 Base-Backbone interact. energy: -1.674 local terms energy: -303.851472 where: bonds (distance) C4'-P energy: -57.349 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -65.854 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -82.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -965.070027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.070027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.070027 (E_RNA) where: Base-Base interactions energy: -682.938 where: short stacking energy: -293.654 Base-Backbone interact. energy: 0.836 local terms energy: -282.967966 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -83.357 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -914.437640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.437640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.437640 (E_RNA) where: Base-Base interactions energy: -642.133 where: short stacking energy: -268.588 Base-Backbone interact. energy: -1.354 local terms energy: -270.950422 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -74.098 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: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -870.855958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.855958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.855958 (E_RNA) where: Base-Base interactions energy: -601.122 where: short stacking energy: -242.804 Base-Backbone interact. energy: 0.147 local terms energy: -269.880642 where: bonds (distance) C4'-P energy: -63.212 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -67.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -859.704431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.704431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.704431 (E_RNA) where: Base-Base interactions energy: -623.544 where: short stacking energy: -248.503 Base-Backbone interact. energy: -0.912 local terms energy: -235.248660 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -67.425 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: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -666.215620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.215620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.215620 (E_RNA) where: Base-Base interactions energy: -430.761 where: short stacking energy: -198.767 Base-Backbone interact. energy: -0.849 local terms energy: -234.605446 where: bonds (distance) C4'-P energy: -56.074 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -556.813778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.813778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813778 (E_RNA) where: Base-Base interactions energy: -354.552 where: short stacking energy: -188.669 Base-Backbone interact. energy: -0.770 local terms energy: -201.491963 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -437.119139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.119139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.119139 (E_RNA) where: Base-Base interactions energy: -249.703 where: short stacking energy: -124.098 Base-Backbone interact. energy: -0.018 local terms energy: -187.398469 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -256.147259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.147259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.147259 (E_RNA) where: Base-Base interactions energy: -100.526 where: short stacking energy: -73.914 Base-Backbone interact. energy: -0.740 local terms energy: -154.881176 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1043.339699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.339699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.339699 (E_RNA) where: Base-Base interactions energy: -733.748 where: short stacking energy: -317.789 Base-Backbone interact. energy: -3.482 local terms energy: -306.110017 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -57.005 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -87.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1015.345541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.345541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.345541 (E_RNA) where: Base-Base interactions energy: -699.298 where: short stacking energy: -272.926 Base-Backbone interact. energy: -1.923 local terms energy: -314.124224 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -62.918 flat angles C4'-P-C4' energy: -68.084 flat angles P-C4'-P energy: -44.620 tors. eta vs tors. theta energy: -83.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -969.168350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.168350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.168350 (E_RNA) where: Base-Base interactions energy: -689.982 where: short stacking energy: -280.109 Base-Backbone interact. energy: -1.400 local terms energy: -277.787194 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -81.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -923.931055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.931055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.931055 (E_RNA) where: Base-Base interactions energy: -654.937 where: short stacking energy: -262.363 Base-Backbone interact. energy: -1.023 local terms energy: -267.970856 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -66.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -881.094729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.094729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.094729 (E_RNA) where: Base-Base interactions energy: -605.836 where: short stacking energy: -255.790 Base-Backbone interact. energy: -0.695 local terms energy: -274.563034 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -65.036 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: 257 Temperature: 1.150000 Total energy: -826.908103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.908103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.908103 (E_RNA) where: Base-Base interactions energy: -572.538 where: short stacking energy: -228.706 Base-Backbone interact. energy: -1.364 local terms energy: -253.005527 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -65.648 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: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -664.129825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.129825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.129825 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -203.577 Base-Backbone interact. energy: -0.451 local terms energy: -233.346392 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -42.711 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: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -559.862617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.862617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.862617 (E_RNA) where: Base-Base interactions energy: -372.996 where: short stacking energy: -177.195 Base-Backbone interact. energy: 1.051 local terms energy: -187.917412 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -384.190490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.190490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.190490 (E_RNA) where: Base-Base interactions energy: -227.747 where: short stacking energy: -116.255 Base-Backbone interact. energy: -2.305 local terms energy: -154.138305 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -11.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -228.393610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.393610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.393610 (E_RNA) where: Base-Base interactions energy: -80.550 where: short stacking energy: -72.852 Base-Backbone interact. energy: 1.118 local terms energy: -148.961436 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: 4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1023.189500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.189500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.189500 (E_RNA) where: Base-Base interactions energy: -702.032 where: short stacking energy: -297.742 Base-Backbone interact. energy: -2.044 local terms energy: -319.113148 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -63.963 flat angles P-C4'-P energy: -47.943 tors. eta vs tors. theta energy: -94.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1015.452188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.452188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.452188 (E_RNA) where: Base-Base interactions energy: -708.282 where: short stacking energy: -281.932 Base-Backbone interact. energy: 0.717 local terms energy: -307.887104 where: bonds (distance) C4'-P energy: -55.675 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -45.373 tors. eta vs tors. theta energy: -88.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -955.724003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.724003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.724003 (E_RNA) where: Base-Base interactions energy: -676.312 where: short stacking energy: -279.248 Base-Backbone interact. energy: -1.057 local terms energy: -278.354920 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -65.916 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -77.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -853.832784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.832784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.832784 (E_RNA) where: Base-Base interactions energy: -583.601 where: short stacking energy: -232.755 Base-Backbone interact. energy: -0.177 local terms energy: -270.054593 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -63.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -879.910441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.910441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.910441 (E_RNA) where: Base-Base interactions energy: -602.538 where: short stacking energy: -265.743 Base-Backbone interact. energy: -1.222 local terms energy: -276.150906 where: bonds (distance) C4'-P energy: -57.639 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -77.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -795.809515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.809515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.809515 (E_RNA) where: Base-Base interactions energy: -552.285 where: short stacking energy: -223.335 Base-Backbone interact. energy: -2.141 local terms energy: -241.383269 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -38.831 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: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -631.590351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.590351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.590351 (E_RNA) where: Base-Base interactions energy: -411.251 where: short stacking energy: -181.566 Base-Backbone interact. energy: -0.785 local terms energy: -219.554732 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -564.997150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.997150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.997150 (E_RNA) where: Base-Base interactions energy: -352.255 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.922 local terms energy: -211.820417 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -386.135532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.135532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.135532 (E_RNA) where: Base-Base interactions energy: -207.506 where: short stacking energy: -114.403 Base-Backbone interact. energy: -1.222 local terms energy: -177.407068 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -222.083292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.083292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.083292 (E_RNA) where: Base-Base interactions energy: -78.241 where: short stacking energy: -66.486 Base-Backbone interact. energy: 1.271 local terms energy: -145.113302 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: 7.334 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: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1026.199642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.199642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.199642 (E_RNA) where: Base-Base interactions energy: -703.812 where: short stacking energy: -305.492 Base-Backbone interact. energy: -2.156 local terms energy: -320.231780 where: bonds (distance) C4'-P energy: -60.542 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -71.931 flat angles P-C4'-P energy: -51.732 tors. eta vs tors. theta energy: -87.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1028.459778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.459778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.459778 (E_RNA) where: Base-Base interactions energy: -717.965 where: short stacking energy: -293.338 Base-Backbone interact. energy: -3.308 local terms energy: -307.187520 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -65.823 flat angles P-C4'-P energy: -49.441 tors. eta vs tors. theta energy: -87.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -959.635540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.635540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.635540 (E_RNA) where: Base-Base interactions energy: -668.602 where: short stacking energy: -279.738 Base-Backbone interact. energy: -1.176 local terms energy: -289.857788 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -82.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -890.215750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.215750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.215750 (E_RNA) where: Base-Base interactions energy: -614.336 where: short stacking energy: -262.992 Base-Backbone interact. energy: -0.151 local terms energy: -275.728957 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -73.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -838.246489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.246489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.246489 (E_RNA) where: Base-Base interactions energy: -579.582 where: short stacking energy: -241.755 Base-Backbone interact. energy: -3.246 local terms energy: -255.418354 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -60.354 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -808.780581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.780581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.780581 (E_RNA) where: Base-Base interactions energy: -559.567 where: short stacking energy: -229.193 Base-Backbone interact. energy: -0.672 local terms energy: -248.541676 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -64.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -671.192825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.192825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.192825 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -201.637 Base-Backbone interact. energy: 0.118 local terms energy: -236.761734 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -536.701509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.701509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.701509 (E_RNA) where: Base-Base interactions energy: -321.259 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.596 local terms energy: -214.846426 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -429.043053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.043053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.043053 (E_RNA) where: Base-Base interactions energy: -249.608 where: short stacking energy: -96.695 Base-Backbone interact. energy: -1.814 local terms energy: -177.621266 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -10.952 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: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -246.417006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.417006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.417006 (E_RNA) where: Base-Base interactions energy: -86.961 where: short stacking energy: -63.887 Base-Backbone interact. energy: 0.404 local terms energy: -159.860260 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -54.607 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: 17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1022.647602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.647602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.647602 (E_RNA) where: Base-Base interactions energy: -714.842 where: short stacking energy: -311.091 Base-Backbone interact. energy: -2.432 local terms energy: -305.374143 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -88.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1017.392273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.392273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.392273 (E_RNA) where: Base-Base interactions energy: -702.498 where: short stacking energy: -278.026 Base-Backbone interact. energy: -2.031 local terms energy: -312.863282 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -61.312 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -47.951 tors. eta vs tors. theta energy: -84.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -945.866372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.866372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.866372 (E_RNA) where: Base-Base interactions energy: -667.051 where: short stacking energy: -268.757 Base-Backbone interact. energy: 0.100 local terms energy: -278.915445 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -75.217 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: 260 Temperature: 1.050000 Total energy: -911.396641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.396641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.396641 (E_RNA) where: Base-Base interactions energy: -611.656 where: short stacking energy: -265.468 Base-Backbone interact. energy: -0.716 local terms energy: -299.024586 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -78.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -856.369574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.369574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.369574 (E_RNA) where: Base-Base interactions energy: -596.314 where: short stacking energy: -255.375 Base-Backbone interact. energy: -0.821 local terms energy: -259.234168 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -72.959 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: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -852.411989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.411989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.411989 (E_RNA) where: Base-Base interactions energy: -581.400 where: short stacking energy: -238.306 Base-Backbone interact. energy: -1.834 local terms energy: -269.177972 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -71.641 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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -652.753384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.753384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.753384 (E_RNA) where: Base-Base interactions energy: -428.797 where: short stacking energy: -193.241 Base-Backbone interact. energy: -1.187 local terms energy: -222.769933 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -535.385911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.385911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.385911 (E_RNA) where: Base-Base interactions energy: -328.117 where: short stacking energy: -158.708 Base-Backbone interact. energy: 0.928 local terms energy: -208.197183 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -32.417 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: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -441.603098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.603098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.603098 (E_RNA) where: Base-Base interactions energy: -243.166 where: short stacking energy: -110.775 Base-Backbone interact. energy: -5.427 local terms energy: -193.009757 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -26.955 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: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -255.566143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.566143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.566143 (E_RNA) where: Base-Base interactions energy: -108.272 where: short stacking energy: -87.757 Base-Backbone interact. energy: -1.075 local terms energy: -146.219062 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1027.521068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.521068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.521068 (E_RNA) where: Base-Base interactions energy: -712.160 where: short stacking energy: -311.258 Base-Backbone interact. energy: -0.467 local terms energy: -314.894211 where: bonds (distance) C4'-P energy: -60.105 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -63.954 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -90.525 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: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1000.754613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.754613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.754613 (E_RNA) where: Base-Base interactions energy: -692.513 where: short stacking energy: -265.614 Base-Backbone interact. energy: -1.278 local terms energy: -306.963530 where: bonds (distance) C4'-P energy: -60.618 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -63.034 flat angles P-C4'-P energy: -47.951 tors. eta vs tors. theta energy: -81.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -952.361082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.361082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.361082 (E_RNA) where: Base-Base interactions energy: -677.519 where: short stacking energy: -274.820 Base-Backbone interact. energy: -0.387 local terms energy: -274.455168 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -78.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -891.846685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.846685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.846685 (E_RNA) where: Base-Base interactions energy: -612.017 where: short stacking energy: -265.818 Base-Backbone interact. energy: -1.161 local terms energy: -278.668244 where: bonds (distance) C4'-P energy: -57.265 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -71.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -864.611739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.611739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.611739 (E_RNA) where: Base-Base interactions energy: -612.813 where: short stacking energy: -247.252 Base-Backbone interact. energy: -1.505 local terms energy: -250.294291 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -44.891 tors. eta vs tors. theta energy: -61.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -814.627590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.627590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.627590 (E_RNA) where: Base-Base interactions energy: -548.573 where: short stacking energy: -228.409 Base-Backbone interact. energy: -1.517 local terms energy: -264.537574 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -62.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -679.299493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.299493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.299493 (E_RNA) where: Base-Base interactions energy: -449.808 where: short stacking energy: -207.218 Base-Backbone interact. energy: -1.403 local terms energy: -228.088319 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -33.940 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: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -508.078729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.078729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.078729 (E_RNA) where: Base-Base interactions energy: -310.187 where: short stacking energy: -153.609 Base-Backbone interact. energy: -1.628 local terms energy: -196.263876 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -477.495976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.495976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.495976 (E_RNA) where: Base-Base interactions energy: -302.003 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.722 local terms energy: -174.771065 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -253.850906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.850906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.850906 (E_RNA) where: Base-Base interactions energy: -88.475 where: short stacking energy: -86.664 Base-Backbone interact. energy: -0.780 local terms energy: -164.596035 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1013.770904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.770904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.770904 (E_RNA) where: Base-Base interactions energy: -708.898 where: short stacking energy: -279.287 Base-Backbone interact. energy: -3.000 local terms energy: -301.872931 where: bonds (distance) C4'-P energy: -60.245 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -80.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1013.995084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.995084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.995084 (E_RNA) where: Base-Base interactions energy: -709.568 where: short stacking energy: -308.614 Base-Backbone interact. energy: -1.296 local terms energy: -303.131059 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -92.335 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: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -909.897824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.897824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.897824 (E_RNA) where: Base-Base interactions energy: -610.236 where: short stacking energy: -281.646 Base-Backbone interact. energy: -0.507 local terms energy: -299.155385 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -64.267 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -79.746 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: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -943.920020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.920020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.920020 (E_RNA) where: Base-Base interactions energy: -670.606 where: short stacking energy: -284.114 Base-Backbone interact. energy: -0.467 local terms energy: -272.847033 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -83.548 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: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -844.548345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.548345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.548345 (E_RNA) where: Base-Base interactions energy: -581.058 where: short stacking energy: -258.986 Base-Backbone interact. energy: 1.336 local terms energy: -264.826710 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -72.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -828.143435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.143435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.143435 (E_RNA) where: Base-Base interactions energy: -582.892 where: short stacking energy: -253.679 Base-Backbone interact. energy: -3.461 local terms energy: -241.790457 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -63.636 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: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -656.810601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.810601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.810601 (E_RNA) where: Base-Base interactions energy: -412.192 where: short stacking energy: -199.984 Base-Backbone interact. energy: 0.580 local terms energy: -245.199086 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -61.349 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -529.463649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.463649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.463649 (E_RNA) where: Base-Base interactions energy: -323.666 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.316 local terms energy: -205.481746 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -549.905780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.905780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.905780 (E_RNA) where: Base-Base interactions energy: -338.063 where: short stacking energy: -156.040 Base-Backbone interact. energy: -1.219 local terms energy: -210.624219 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -31.125 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: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -250.630727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.630727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.630727 (E_RNA) where: Base-Base interactions energy: -100.010 where: short stacking energy: -75.582 Base-Backbone interact. energy: 1.380 local terms energy: -151.999938 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: 2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1027.643027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.643027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.643027 (E_RNA) where: Base-Base interactions energy: -726.144 where: short stacking energy: -293.609 Base-Backbone interact. energy: -1.122 local terms energy: -300.377276 where: bonds (distance) C4'-P energy: -58.283 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -63.411 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -80.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -984.962948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.962948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.962948 (E_RNA) where: Base-Base interactions energy: -687.049 where: short stacking energy: -286.117 Base-Backbone interact. energy: -0.112 local terms energy: -297.802009 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -44.919 tors. eta vs tors. theta energy: -80.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -910.698432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.698432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.698432 (E_RNA) where: Base-Base interactions energy: -620.730 where: short stacking energy: -265.141 Base-Backbone interact. energy: -0.873 local terms energy: -289.095298 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -74.420 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: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -885.931320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.931320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.931320 (E_RNA) where: Base-Base interactions energy: -598.815 where: short stacking energy: -245.760 Base-Backbone interact. energy: 0.343 local terms energy: -287.459940 where: bonds (distance) C4'-P energy: -60.360 bonds (distance) P-C4' energy: -61.346 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -70.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -871.846304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.846304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.846304 (E_RNA) where: Base-Base interactions energy: -607.201 where: short stacking energy: -240.308 Base-Backbone interact. energy: -1.360 local terms energy: -263.285208 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -59.833 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -814.346334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.346334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.346334 (E_RNA) where: Base-Base interactions energy: -564.677 where: short stacking energy: -227.093 Base-Backbone interact. energy: -1.434 local terms energy: -248.235543 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -64.675 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: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -676.588759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.588759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.588759 (E_RNA) where: Base-Base interactions energy: -455.713 where: short stacking energy: -214.134 Base-Backbone interact. energy: -0.288 local terms energy: -220.587608 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -497.292840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.292840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.292840 (E_RNA) where: Base-Base interactions energy: -281.190 where: short stacking energy: -141.447 Base-Backbone interact. energy: -1.145 local terms energy: -214.957607 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -533.842535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.842535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.842535 (E_RNA) where: Base-Base interactions energy: -348.638 where: short stacking energy: -163.630 Base-Backbone interact. energy: 3.293 local terms energy: -188.497470 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -249.144668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.144668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.144668 (E_RNA) where: Base-Base interactions energy: -86.321 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.324 local terms energy: -162.499428 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1009.952438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.952438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.952438 (E_RNA) where: Base-Base interactions energy: -710.942 where: short stacking energy: -276.393 Base-Backbone interact. energy: -0.649 local terms energy: -298.361640 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -80.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -975.541629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.541629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.541629 (E_RNA) where: Base-Base interactions energy: -696.037 where: short stacking energy: -285.043 Base-Backbone interact. energy: -1.441 local terms energy: -278.064137 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -83.418 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: 264 Temperature: 1.000000 Total energy: -950.965777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.965777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.965777 (E_RNA) where: Base-Base interactions energy: -666.849 where: short stacking energy: -255.832 Base-Backbone interact. energy: 1.269 local terms energy: -285.385920 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -65.772 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -76.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -887.735555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.735555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.735555 (E_RNA) where: Base-Base interactions energy: -619.189 where: short stacking energy: -262.745 Base-Backbone interact. energy: -1.252 local terms energy: -267.294990 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -71.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -893.239404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.239404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.239404 (E_RNA) where: Base-Base interactions energy: -626.716 where: short stacking energy: -252.063 Base-Backbone interact. energy: -0.803 local terms energy: -265.720629 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -75.105 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: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -846.998210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.998210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.998210 (E_RNA) where: Base-Base interactions energy: -599.344 where: short stacking energy: -252.028 Base-Backbone interact. energy: 1.053 local terms energy: -248.706552 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -65.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -665.301175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.301175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.301175 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -200.011 Base-Backbone interact. energy: -0.912 local terms energy: -232.708160 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -60.730 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -33.849 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: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -527.559120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.559120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.559120 (E_RNA) where: Base-Base interactions energy: -322.742 where: short stacking energy: -154.527 Base-Backbone interact. energy: 0.085 local terms energy: -204.902096 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -570.060302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.060302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.060302 (E_RNA) where: Base-Base interactions energy: -366.121 where: short stacking energy: -177.294 Base-Backbone interact. energy: -0.775 local terms energy: -203.164721 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -25.107 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: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -301.810533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.810533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.810533 (E_RNA) where: Base-Base interactions energy: -144.028 where: short stacking energy: -72.383 Base-Backbone interact. energy: 2.641 local terms energy: -160.423502 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -22.804 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: 265 Temperature: 0.900000 Total energy: -1029.216525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.216525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.216525 (E_RNA) where: Base-Base interactions energy: -728.510 where: short stacking energy: -283.082 Base-Backbone interact. energy: -2.553 local terms energy: -298.153505 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -63.671 flat angles P-C4'-P energy: -48.736 tors. eta vs tors. theta energy: -88.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -984.148374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.148374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.148374 (E_RNA) where: Base-Base interactions energy: -706.213 where: short stacking energy: -272.584 Base-Backbone interact. energy: -1.148 local terms energy: -276.787573 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -75.381 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: 265 Temperature: 1.000000 Total energy: -996.471375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.471375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.471375 (E_RNA) where: Base-Base interactions energy: -686.227 where: short stacking energy: -296.716 Base-Backbone interact. energy: -1.118 local terms energy: -309.126481 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -62.643 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -91.683 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -911.252167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.252167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.252167 (E_RNA) where: Base-Base interactions energy: -616.724 where: short stacking energy: -275.874 Base-Backbone interact. energy: -0.250 local terms energy: -294.278774 where: bonds (distance) C4'-P energy: -56.953 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -66.499 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -79.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -876.245702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.245702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.245702 (E_RNA) where: Base-Base interactions energy: -629.673 where: short stacking energy: -266.743 Base-Backbone interact. energy: -1.340 local terms energy: -245.232106 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -68.998 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: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -888.689696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.689696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.689696 (E_RNA) where: Base-Base interactions energy: -624.181 where: short stacking energy: -273.866 Base-Backbone interact. energy: -0.097 local terms energy: -264.411940 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -59.983 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -79.528 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: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -661.111719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.111719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.111719 (E_RNA) where: Base-Base interactions energy: -441.428 where: short stacking energy: -196.533 Base-Backbone interact. energy: -0.875 local terms energy: -218.808895 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -44.819 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: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -558.205102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.205102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.205102 (E_RNA) where: Base-Base interactions energy: -365.622 where: short stacking energy: -171.695 Base-Backbone interact. energy: -1.837 local terms energy: -190.745756 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -21.963 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: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -491.960072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.960072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.960072 (E_RNA) where: Base-Base interactions energy: -308.255 where: short stacking energy: -134.744 Base-Backbone interact. energy: 1.589 local terms energy: -185.294072 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -5.889 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: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -302.226199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.226199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.226199 (E_RNA) where: Base-Base interactions energy: -147.795 where: short stacking energy: -82.813 Base-Backbone interact. energy: -0.371 local terms energy: -154.059557 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -25.354 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: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1017.615160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.615160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.615160 (E_RNA) where: Base-Base interactions energy: -718.576 where: short stacking energy: -279.171 Base-Backbone interact. energy: 0.217 local terms energy: -299.255804 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -61.084 flat angles P-C4'-P energy: -43.055 tors. eta vs tors. theta energy: -81.407 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -994.602055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.602055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.602055 (E_RNA) where: Base-Base interactions energy: -693.698 where: short stacking energy: -302.954 Base-Backbone interact. energy: 1.356 local terms energy: -302.259768 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -50.729 tors. eta vs tors. theta energy: -89.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -993.415704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.415704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.415704 (E_RNA) where: Base-Base interactions energy: -693.575 where: short stacking energy: -300.186 Base-Backbone interact. energy: -0.872 local terms energy: -298.968483 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -62.126 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -95.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -890.027909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.027909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.027909 (E_RNA) where: Base-Base interactions energy: -614.517 where: short stacking energy: -262.611 Base-Backbone interact. energy: 0.500 local terms energy: -276.010994 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -76.078 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: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -866.776285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.776285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.776285 (E_RNA) where: Base-Base interactions energy: -609.505 where: short stacking energy: -252.446 Base-Backbone interact. energy: -1.248 local terms energy: -256.023185 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -69.257 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: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -822.752965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.752965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.752965 (E_RNA) where: Base-Base interactions energy: -574.296 where: short stacking energy: -240.551 Base-Backbone interact. energy: 0.035 local terms energy: -248.491446 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -37.774 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: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -687.154734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.154734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.154734 (E_RNA) where: Base-Base interactions energy: -445.865 where: short stacking energy: -222.431 Base-Backbone interact. energy: -1.138 local terms energy: -240.151409 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -57.147 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -566.970569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.970569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.970569 (E_RNA) where: Base-Base interactions energy: -345.253 where: short stacking energy: -171.444 Base-Backbone interact. energy: -1.307 local terms energy: -220.410151 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -519.766969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.766969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.766969 (E_RNA) where: Base-Base interactions energy: -342.013 where: short stacking energy: -169.584 Base-Backbone interact. energy: 1.621 local terms energy: -179.375631 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -32.302 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: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -292.533488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.533488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.533488 (E_RNA) where: Base-Base interactions energy: -164.826 where: short stacking energy: -94.164 Base-Backbone interact. energy: -0.877 local terms energy: -126.830591 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: 9.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -992.201562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.201562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.201562 (E_RNA) where: Base-Base interactions energy: -683.060 where: short stacking energy: -284.560 Base-Backbone interact. energy: 0.040 local terms energy: -309.181640 where: bonds (distance) C4'-P energy: -61.003 bonds (distance) P-C4' energy: -58.050 flat angles C4'-P-C4' energy: -65.826 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -77.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1024.121232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.121232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.121232 (E_RNA) where: Base-Base interactions energy: -704.121 where: short stacking energy: -310.899 Base-Backbone interact. energy: -1.519 local terms energy: -318.480606 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -64.230 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -91.932 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: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -977.415582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.415582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.415582 (E_RNA) where: Base-Base interactions energy: -692.653 where: short stacking energy: -279.212 Base-Backbone interact. energy: -0.101 local terms energy: -284.662204 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -76.559 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: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -874.364910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.364910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.364910 (E_RNA) where: Base-Base interactions energy: -596.167 where: short stacking energy: -255.105 Base-Backbone interact. energy: 0.401 local terms energy: -278.599155 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -69.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -856.956490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.956490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.956490 (E_RNA) where: Base-Base interactions energy: -588.536 where: short stacking energy: -250.321 Base-Backbone interact. energy: -0.087 local terms energy: -268.333519 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -58.552 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -69.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -809.567425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.567425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.567425 (E_RNA) where: Base-Base interactions energy: -581.098 where: short stacking energy: -230.559 Base-Backbone interact. energy: 0.656 local terms energy: -229.125386 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -55.457 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -64.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -664.958510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.958510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.958510 (E_RNA) where: Base-Base interactions energy: -450.460 where: short stacking energy: -197.909 Base-Backbone interact. energy: -1.282 local terms energy: -213.216066 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -45.620 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -561.551961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.551961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.551961 (E_RNA) where: Base-Base interactions energy: -338.986 where: short stacking energy: -172.595 Base-Backbone interact. energy: -0.529 local terms energy: -222.037097 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -534.445996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.445996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.445996 (E_RNA) where: Base-Base interactions energy: -344.160 where: short stacking energy: -160.418 Base-Backbone interact. energy: -3.187 local terms energy: -187.099574 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -22.824 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: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -315.076784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.076784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.076784 (E_RNA) where: Base-Base interactions energy: -145.231 where: short stacking energy: -87.516 Base-Backbone interact. energy: -2.243 local terms energy: -167.602967 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -57.029 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1032.978119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.978119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.978119 (E_RNA) where: Base-Base interactions energy: -715.993 where: short stacking energy: -304.358 Base-Backbone interact. energy: -0.444 local terms energy: -316.541757 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -65.252 flat angles P-C4'-P energy: -47.386 tors. eta vs tors. theta energy: -90.983 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: 268 Temperature: 0.950000 Total energy: -994.837900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.837900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.837900 (E_RNA) where: Base-Base interactions energy: -700.454 where: short stacking energy: -288.412 Base-Backbone interact. energy: -0.536 local terms energy: -293.848517 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -84.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -970.628031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.628031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.628031 (E_RNA) where: Base-Base interactions energy: -690.150 where: short stacking energy: -278.262 Base-Backbone interact. energy: -0.876 local terms energy: -279.601681 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -81.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -851.195648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.195648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.195648 (E_RNA) where: Base-Base interactions energy: -582.046 where: short stacking energy: -253.177 Base-Backbone interact. energy: 0.004 local terms energy: -269.153262 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -74.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -820.103096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.103096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.103096 (E_RNA) where: Base-Base interactions energy: -560.554 where: short stacking energy: -242.156 Base-Backbone interact. energy: -0.650 local terms energy: -258.899724 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -809.734360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.734360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.734360 (E_RNA) where: Base-Base interactions energy: -549.641 where: short stacking energy: -225.651 Base-Backbone interact. energy: -0.778 local terms energy: -259.315609 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -55.152 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -665.220019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.220019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.220019 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -192.695 Base-Backbone interact. energy: -1.350 local terms energy: -237.487801 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -591.793781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.793781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.793781 (E_RNA) where: Base-Base interactions energy: -396.219 where: short stacking energy: -196.013 Base-Backbone interact. energy: -0.710 local terms energy: -194.864337 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -578.680720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.680720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.680720 (E_RNA) where: Base-Base interactions energy: -367.671 where: short stacking energy: -149.961 Base-Backbone interact. energy: -1.222 local terms energy: -209.787934 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -307.248853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.248853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.248853 (E_RNA) where: Base-Base interactions energy: -151.071 where: short stacking energy: -87.737 Base-Backbone interact. energy: -0.845 local terms energy: -155.332016 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: 0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1022.923268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.923268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.923268 (E_RNA) where: Base-Base interactions energy: -715.714 where: short stacking energy: -294.492 Base-Backbone interact. energy: -0.927 local terms energy: -306.282817 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -60.246 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -92.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1000.715481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.715481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.715481 (E_RNA) where: Base-Base interactions energy: -709.213 where: short stacking energy: -282.842 Base-Backbone interact. energy: 0.642 local terms energy: -292.145198 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -68.749 flat angles P-C4'-P energy: -48.484 tors. eta vs tors. theta energy: -80.532 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: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -970.637056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.637056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.637056 (E_RNA) where: Base-Base interactions energy: -674.450 where: short stacking energy: -281.805 Base-Backbone interact. energy: -0.110 local terms energy: -296.077507 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -89.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -856.729562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.729562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.729562 (E_RNA) where: Base-Base interactions energy: -581.877 where: short stacking energy: -257.448 Base-Backbone interact. energy: -1.057 local terms energy: -273.795657 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -69.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -854.489480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.489480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.489480 (E_RNA) where: Base-Base interactions energy: -596.675 where: short stacking energy: -250.698 Base-Backbone interact. energy: 0.964 local terms energy: -258.779256 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -70.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -850.701467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.701467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.701467 (E_RNA) where: Base-Base interactions energy: -597.685 where: short stacking energy: -260.213 Base-Backbone interact. energy: -2.129 local terms energy: -250.887317 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -62.264 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -65.350 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: 269 Temperature: 1.200000 Total energy: -657.704141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.704141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.704141 (E_RNA) where: Base-Base interactions energy: -443.653 where: short stacking energy: -210.604 Base-Backbone interact. energy: -1.141 local terms energy: -212.910189 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -533.584985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.584985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.584985 (E_RNA) where: Base-Base interactions energy: -317.684 where: short stacking energy: -148.724 Base-Backbone interact. energy: -1.592 local terms energy: -214.309407 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -57.335 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -30.835 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: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -571.996500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.996500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.996500 (E_RNA) where: Base-Base interactions energy: -368.325 where: short stacking energy: -164.571 Base-Backbone interact. energy: -1.680 local terms energy: -201.991185 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -319.410312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.410312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.410312 (E_RNA) where: Base-Base interactions energy: -129.085 where: short stacking energy: -95.634 Base-Backbone interact. energy: 0.021 local terms energy: -190.345870 where: bonds (distance) C4'-P energy: -57.280 bonds (distance) P-C4' energy: -59.733 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1036.945646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.945646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.945646 (E_RNA) where: Base-Base interactions energy: -715.031 where: short stacking energy: -313.093 Base-Backbone interact. energy: -1.351 local terms energy: -320.563973 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -66.589 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -93.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1003.987116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.987116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.987116 (E_RNA) where: Base-Base interactions energy: -695.267 where: short stacking energy: -295.687 Base-Backbone interact. energy: -1.879 local terms energy: -306.840853 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -47.528 tors. eta vs tors. theta energy: -90.593 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: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -957.708894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.708894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.708894 (E_RNA) where: Base-Base interactions energy: -666.376 where: short stacking energy: -272.315 Base-Backbone interact. energy: -1.136 local terms energy: -290.196117 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -61.948 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -86.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -881.330362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.330362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.330362 (E_RNA) where: Base-Base interactions energy: -603.459 where: short stacking energy: -266.004 Base-Backbone interact. energy: -0.667 local terms energy: -277.204151 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -69.566 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -863.074110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.074110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.074110 (E_RNA) where: Base-Base interactions energy: -586.693 where: short stacking energy: -249.356 Base-Backbone interact. energy: 0.604 local terms energy: -276.985002 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -71.611 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: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -848.924954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.924954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.924954 (E_RNA) where: Base-Base interactions energy: -599.821 where: short stacking energy: -226.630 Base-Backbone interact. energy: -1.488 local terms energy: -247.615776 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -680.424792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.424792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.424792 (E_RNA) where: Base-Base interactions energy: -454.840 where: short stacking energy: -197.699 Base-Backbone interact. energy: -0.275 local terms energy: -225.310231 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -41.306 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: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -601.781373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.781373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.781373 (E_RNA) where: Base-Base interactions energy: -381.530 where: short stacking energy: -186.484 Base-Backbone interact. energy: -0.577 local terms energy: -219.674520 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -36.238 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: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -551.671418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.671418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.671418 (E_RNA) where: Base-Base interactions energy: -367.182 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.642 local terms energy: -183.847277 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -31.739 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: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -281.845490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.845490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.845490 (E_RNA) where: Base-Base interactions energy: -115.433 where: short stacking energy: -79.090 Base-Backbone interact. energy: 0.451 local terms energy: -166.863324 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: 0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1038.314025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.314025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.314025 (E_RNA) where: Base-Base interactions energy: -708.440 where: short stacking energy: -305.664 Base-Backbone interact. energy: -0.832 local terms energy: -329.042034 where: bonds (distance) C4'-P energy: -58.080 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -68.112 flat angles P-C4'-P energy: -51.705 tors. eta vs tors. theta energy: -91.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1018.372996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.372996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.372996 (E_RNA) where: Base-Base interactions energy: -714.414 where: short stacking energy: -296.942 Base-Backbone interact. energy: -1.318 local terms energy: -302.640691 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -67.385 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -91.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -985.747322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.747322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.747322 (E_RNA) where: Base-Base interactions energy: -705.259 where: short stacking energy: -282.042 Base-Backbone interact. energy: -1.530 local terms energy: -278.958571 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -86.845 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: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -899.729695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.729695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.729695 (E_RNA) where: Base-Base interactions energy: -622.703 where: short stacking energy: -266.480 Base-Backbone interact. energy: -1.142 local terms energy: -275.884463 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -69.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -862.764051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.764051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.764051 (E_RNA) where: Base-Base interactions energy: -591.145 where: short stacking energy: -264.320 Base-Backbone interact. energy: -0.072 local terms energy: -271.546667 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -68.918 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -785.569778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.569778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.569778 (E_RNA) where: Base-Base interactions energy: -539.674 where: short stacking energy: -220.963 Base-Backbone interact. energy: -0.703 local terms energy: -245.193046 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -53.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -695.027468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.027468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.027468 (E_RNA) where: Base-Base interactions energy: -453.109 where: short stacking energy: -207.450 Base-Backbone interact. energy: -0.447 local terms energy: -241.471932 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -53.389 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: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -594.542417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.542417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.542417 (E_RNA) where: Base-Base interactions energy: -374.602 where: short stacking energy: -179.413 Base-Backbone interact. energy: 0.913 local terms energy: -220.853447 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -559.888161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.888161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888161 (E_RNA) where: Base-Base interactions energy: -334.850 where: short stacking energy: -152.933 Base-Backbone interact. energy: 0.121 local terms energy: -225.159499 where: bonds (distance) C4'-P energy: -64.826 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -336.065691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.065691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.065691 (E_RNA) where: Base-Base interactions energy: -168.172 where: short stacking energy: -98.919 Base-Backbone interact. energy: -0.229 local terms energy: -167.664608 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1048.485568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.485568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.485568 (E_RNA) where: Base-Base interactions energy: -730.090 where: short stacking energy: -311.655 Base-Backbone interact. energy: -0.497 local terms energy: -317.898401 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -66.542 flat angles P-C4'-P energy: -49.137 tors. eta vs tors. theta energy: -94.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -997.920600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.920600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.920600 (E_RNA) where: Base-Base interactions energy: -678.573 where: short stacking energy: -286.917 Base-Backbone interact. energy: -1.095 local terms energy: -318.251771 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -67.922 flat angles P-C4'-P energy: -48.623 tors. eta vs tors. theta energy: -93.701 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: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -994.678721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.678721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.678721 (E_RNA) where: Base-Base interactions energy: -690.034 where: short stacking energy: -274.089 Base-Backbone interact. energy: 1.976 local terms energy: -306.621125 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -60.470 flat angles P-C4'-P energy: -45.421 tors. eta vs tors. theta energy: -87.478 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: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -916.932609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.932609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.932609 (E_RNA) where: Base-Base interactions energy: -630.539 where: short stacking energy: -269.757 Base-Backbone interact. energy: 5.529 local terms energy: -291.923452 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -66.094 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -73.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -832.911503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.911503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.911503 (E_RNA) where: Base-Base interactions energy: -567.955 where: short stacking energy: -235.704 Base-Backbone interact. energy: -0.446 local terms energy: -264.510332 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -65.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -803.218030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.218030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.218030 (E_RNA) where: Base-Base interactions energy: -563.526 where: short stacking energy: -243.286 Base-Backbone interact. energy: -1.168 local terms energy: -238.523773 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -60.435 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: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -679.970818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.970818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.970818 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -198.359 Base-Backbone interact. energy: -1.251 local terms energy: -250.087238 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -39.616 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: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -587.957495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.957495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.957495 (E_RNA) where: Base-Base interactions energy: -357.741 where: short stacking energy: -179.587 Base-Backbone interact. energy: -1.427 local terms energy: -228.789529 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -37.276 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: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -553.051378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.051378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.051378 (E_RNA) where: Base-Base interactions energy: -334.762 where: short stacking energy: -154.107 Base-Backbone interact. energy: -1.221 local terms energy: -217.068268 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -323.285820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.285820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.285820 (E_RNA) where: Base-Base interactions energy: -155.419 where: short stacking energy: -90.642 Base-Backbone interact. energy: 0.248 local terms energy: -168.115452 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: 0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1036.899708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.899708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.899708 (E_RNA) where: Base-Base interactions energy: -728.961 where: short stacking energy: -305.098 Base-Backbone interact. energy: -1.498 local terms energy: -306.441154 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -60.027 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -97.270 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1003.219640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.219640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.219640 (E_RNA) where: Base-Base interactions energy: -700.305 where: short stacking energy: -283.994 Base-Backbone interact. energy: 1.611 local terms energy: -304.525201 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -64.134 flat angles P-C4'-P energy: -46.932 tors. eta vs tors. theta energy: -90.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -972.568012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.568012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.568012 (E_RNA) where: Base-Base interactions energy: -681.522 where: short stacking energy: -262.823 Base-Backbone interact. energy: -1.757 local terms energy: -289.289019 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -61.725 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -913.556837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.556837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.556837 (E_RNA) where: Base-Base interactions energy: -638.330 where: short stacking energy: -278.659 Base-Backbone interact. energy: -0.764 local terms energy: -274.463512 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -77.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -844.633406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.633406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.633406 (E_RNA) where: Base-Base interactions energy: -571.015 where: short stacking energy: -234.733 Base-Backbone interact. energy: -0.547 local terms energy: -273.071147 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -65.822 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -69.717 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: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -811.342982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.342982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.342982 (E_RNA) where: Base-Base interactions energy: -559.299 where: short stacking energy: -244.768 Base-Backbone interact. energy: -0.515 local terms energy: -251.528524 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -68.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -684.648196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.648196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.648196 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -204.316 Base-Backbone interact. energy: -1.658 local terms energy: -255.252331 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -59.062 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -609.705873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.705873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.705873 (E_RNA) where: Base-Base interactions energy: -393.683 where: short stacking energy: -171.265 Base-Backbone interact. energy: -1.213 local terms energy: -214.809881 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -36.519 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: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -536.658976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.658976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.658976 (E_RNA) where: Base-Base interactions energy: -331.060 where: short stacking energy: -154.426 Base-Backbone interact. energy: -1.045 local terms energy: -204.554245 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -29.482 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: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -341.084044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.084044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.084044 (E_RNA) where: Base-Base interactions energy: -168.145 where: short stacking energy: -104.021 Base-Backbone interact. energy: -1.002 local terms energy: -171.936859 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1029.374465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.374465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.374465 (E_RNA) where: Base-Base interactions energy: -714.948 where: short stacking energy: -315.025 Base-Backbone interact. energy: 0.365 local terms energy: -314.791857 where: bonds (distance) C4'-P energy: -64.300 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -64.550 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -90.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -977.001818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.001818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.001818 (E_RNA) where: Base-Base interactions energy: -682.506 where: short stacking energy: -278.053 Base-Backbone interact. energy: -2.031 local terms energy: -292.464663 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -63.903 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -82.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -961.505329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.505329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.505329 (E_RNA) where: Base-Base interactions energy: -687.734 where: short stacking energy: -273.784 Base-Backbone interact. energy: -1.686 local terms energy: -272.085404 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -79.741 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: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -938.360466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.360466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.360466 (E_RNA) where: Base-Base interactions energy: -669.709 where: short stacking energy: -278.920 Base-Backbone interact. energy: -0.333 local terms energy: -268.317703 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -64.732 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -74.974 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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -882.397209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.397209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.397209 (E_RNA) where: Base-Base interactions energy: -596.519 where: short stacking energy: -250.871 Base-Backbone interact. energy: -1.560 local terms energy: -284.317724 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -67.300 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -73.199 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -796.149687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.149687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.149687 (E_RNA) where: Base-Base interactions energy: -557.773 where: short stacking energy: -250.888 Base-Backbone interact. energy: 0.361 local terms energy: -238.738427 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -64.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -681.575542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.575542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.575542 (E_RNA) where: Base-Base interactions energy: -441.378 where: short stacking energy: -208.227 Base-Backbone interact. energy: -4.269 local terms energy: -235.928580 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -54.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -599.908130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.908130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.908130 (E_RNA) where: Base-Base interactions energy: -394.698 where: short stacking energy: -186.096 Base-Backbone interact. energy: 3.760 local terms energy: -208.970010 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -520.475208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.475208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.475208 (E_RNA) where: Base-Base interactions energy: -325.914 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.601 local terms energy: -193.960483 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -275.221807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.221807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.221807 (E_RNA) where: Base-Base interactions energy: -133.696 where: short stacking energy: -73.199 Base-Backbone interact. energy: 2.317 local terms energy: -143.843184 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: 9.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1046.095603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.095603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.095603 (E_RNA) where: Base-Base interactions energy: -726.990 where: short stacking energy: -315.983 Base-Backbone interact. energy: -0.259 local terms energy: -318.846783 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -62.853 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: -96.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -996.186603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.186603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.186603 (E_RNA) where: Base-Base interactions energy: -704.939 where: short stacking energy: -287.581 Base-Backbone interact. energy: -1.258 local terms energy: -289.989618 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -80.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -972.747382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.747382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.747382 (E_RNA) where: Base-Base interactions energy: -684.776 where: short stacking energy: -280.189 Base-Backbone interact. energy: -0.244 local terms energy: -287.727756 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -63.792 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -82.236 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: 275 Temperature: 1.050000 Total energy: -941.291877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.291877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.291877 (E_RNA) where: Base-Base interactions energy: -648.867 where: short stacking energy: -288.291 Base-Backbone interact. energy: -1.212 local terms energy: -291.212440 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -59.805 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -81.100 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: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -836.862751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.862751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.862751 (E_RNA) where: Base-Base interactions energy: -574.690 where: short stacking energy: -240.908 Base-Backbone interact. energy: -0.968 local terms energy: -261.204787 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -65.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -804.470049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.470049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.470049 (E_RNA) where: Base-Base interactions energy: -558.778 where: short stacking energy: -230.857 Base-Backbone interact. energy: -0.913 local terms energy: -244.779227 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -60.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -685.037041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.037041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.037041 (E_RNA) where: Base-Base interactions energy: -438.360 where: short stacking energy: -203.565 Base-Backbone interact. energy: 0.429 local terms energy: -247.105808 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -56.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -589.198276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.198276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.198276 (E_RNA) where: Base-Base interactions energy: -360.725 where: short stacking energy: -163.597 Base-Backbone interact. energy: -1.575 local terms energy: -226.898864 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -549.825384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.825384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.825384 (E_RNA) where: Base-Base interactions energy: -349.474 where: short stacking energy: -153.087 Base-Backbone interact. energy: -1.488 local terms energy: -198.863487 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -255.015354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.015354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.015354 (E_RNA) where: Base-Base interactions energy: -95.833 where: short stacking energy: -72.815 Base-Backbone interact. energy: -1.648 local terms energy: -157.534697 where: bonds (distance) C4'-P energy: -57.427 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -6.448 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: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1039.477750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.477750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.477750 (E_RNA) where: Base-Base interactions energy: -713.343 where: short stacking energy: -311.823 Base-Backbone interact. energy: -2.971 local terms energy: -323.164559 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -68.188 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -92.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -987.224758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.224758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.224758 (E_RNA) where: Base-Base interactions energy: -704.273 where: short stacking energy: -279.707 Base-Backbone interact. energy: -2.390 local terms energy: -280.561254 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -56.694 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -86.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -949.026709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.026709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.026709 (E_RNA) where: Base-Base interactions energy: -664.804 where: short stacking energy: -265.300 Base-Backbone interact. energy: -1.367 local terms energy: -282.855442 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -58.754 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -77.678 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: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -946.855514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.855514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.855514 (E_RNA) where: Base-Base interactions energy: -671.483 where: short stacking energy: -270.788 Base-Backbone interact. energy: -0.636 local terms energy: -274.736924 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -75.494 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: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -857.962448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.962448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.962448 (E_RNA) where: Base-Base interactions energy: -589.595 where: short stacking energy: -247.216 Base-Backbone interact. energy: -2.352 local terms energy: -266.016393 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -60.193 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -69.212 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: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -796.253515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.253515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.253515 (E_RNA) where: Base-Base interactions energy: -533.912 where: short stacking energy: -232.400 Base-Backbone interact. energy: -1.623 local terms energy: -260.718942 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -59.166 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -612.501346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.501346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.501346 (E_RNA) where: Base-Base interactions energy: -379.816 where: short stacking energy: -177.820 Base-Backbone interact. energy: 0.675 local terms energy: -233.360478 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -664.228991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.228991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.228991 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -198.480 Base-Backbone interact. energy: 0.173 local terms energy: -227.269077 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -503.187982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.187982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.187982 (E_RNA) where: Base-Base interactions energy: -293.648 where: short stacking energy: -152.519 Base-Backbone interact. energy: 2.095 local terms energy: -211.635093 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -237.886769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.886769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.886769 (E_RNA) where: Base-Base interactions energy: -90.319 where: short stacking energy: -80.109 Base-Backbone interact. energy: -0.448 local terms energy: -147.119730 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1031.158916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.158916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.158916 (E_RNA) where: Base-Base interactions energy: -712.133 where: short stacking energy: -308.984 Base-Backbone interact. energy: -2.158 local terms energy: -316.868773 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -60.757 flat angles C4'-P-C4' energy: -62.626 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -94.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1004.233745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.233745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.233745 (E_RNA) where: Base-Base interactions energy: -713.283 where: short stacking energy: -277.727 Base-Backbone interact. energy: -0.587 local terms energy: -290.364035 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -66.862 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -87.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -976.703083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.703083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.703083 (E_RNA) where: Base-Base interactions energy: -698.307 where: short stacking energy: -278.418 Base-Backbone interact. energy: 0.876 local terms energy: -279.272024 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -61.707 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -85.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -939.884069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.884069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.884069 (E_RNA) where: Base-Base interactions energy: -653.433 where: short stacking energy: -286.157 Base-Backbone interact. energy: 3.453 local terms energy: -289.903606 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -78.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -850.212816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.212816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.212816 (E_RNA) where: Base-Base interactions energy: -590.070 where: short stacking energy: -249.267 Base-Backbone interact. energy: -1.467 local terms energy: -258.675688 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -70.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -778.497712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.497712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.497712 (E_RNA) where: Base-Base interactions energy: -527.693 where: short stacking energy: -238.288 Base-Backbone interact. energy: -0.613 local terms energy: -250.191650 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -632.364158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.364158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.364158 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -191.133 Base-Backbone interact. energy: -0.377 local terms energy: -239.712211 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -46.775 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -638.973741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.973741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.973741 (E_RNA) where: Base-Base interactions energy: -414.104 where: short stacking energy: -205.352 Base-Backbone interact. energy: 1.097 local terms energy: -225.967637 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -501.285245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.285245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.285245 (E_RNA) where: Base-Base interactions energy: -316.071 where: short stacking energy: -133.969 Base-Backbone interact. energy: 0.191 local terms energy: -185.405759 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -20.505 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: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -260.988480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.988480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.988480 (E_RNA) where: Base-Base interactions energy: -102.122 where: short stacking energy: -80.476 Base-Backbone interact. energy: -1.506 local terms energy: -157.360474 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1039.776580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.776580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.776580 (E_RNA) where: Base-Base interactions energy: -729.268 where: short stacking energy: -323.859 Base-Backbone interact. energy: -0.754 local terms energy: -309.755144 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -66.615 flat angles P-C4'-P energy: -47.932 tors. eta vs tors. theta energy: -94.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1001.848001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.848001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.848001 (E_RNA) where: Base-Base interactions energy: -706.935 where: short stacking energy: -278.359 Base-Backbone interact. energy: -1.365 local terms energy: -293.548012 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -65.923 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -79.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -957.996022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.996022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.996022 (E_RNA) where: Base-Base interactions energy: -675.443 where: short stacking energy: -283.325 Base-Backbone interact. energy: 3.659 local terms energy: -286.211643 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -82.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -954.462917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.462917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.462917 (E_RNA) where: Base-Base interactions energy: -659.927 where: short stacking energy: -271.389 Base-Backbone interact. energy: -0.482 local terms energy: -294.053348 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -57.116 flat angles C4'-P-C4' energy: -60.878 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -88.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -837.030062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.030062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.030062 (E_RNA) where: Base-Base interactions energy: -549.212 where: short stacking energy: -241.134 Base-Backbone interact. energy: -1.893 local terms energy: -285.925361 where: bonds (distance) C4'-P energy: -56.302 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -74.958 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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -751.302877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.302877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.302877 (E_RNA) where: Base-Base interactions energy: -522.598 where: short stacking energy: -211.754 Base-Backbone interact. energy: -1.391 local terms energy: -227.313846 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -616.248055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.248055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.248055 (E_RNA) where: Base-Base interactions energy: -395.904 where: short stacking energy: -182.788 Base-Backbone interact. energy: 1.536 local terms energy: -221.880187 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -621.560665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.560665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.560665 (E_RNA) where: Base-Base interactions energy: -393.788 where: short stacking energy: -190.790 Base-Backbone interact. energy: -1.098 local terms energy: -226.675041 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -42.569 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: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -513.804487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.804487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.804487 (E_RNA) where: Base-Base interactions energy: -319.395 where: short stacking energy: -133.789 Base-Backbone interact. energy: -0.746 local terms energy: -193.663934 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -243.610061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.610061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.610061 (E_RNA) where: Base-Base interactions energy: -74.617 where: short stacking energy: -66.392 Base-Backbone interact. energy: -0.516 local terms energy: -168.476751 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: 0.000 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: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1024.526667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.526667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.526667 (E_RNA) where: Base-Base interactions energy: -716.239 where: short stacking energy: -317.377 Base-Backbone interact. energy: -1.185 local terms energy: -307.102972 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -46.819 tors. eta vs tors. theta energy: -95.685 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: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -990.190564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.190564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.190564 (E_RNA) where: Base-Base interactions energy: -704.653 where: short stacking energy: -283.057 Base-Backbone interact. energy: -0.947 local terms energy: -284.591229 where: bonds (distance) C4'-P energy: -60.095 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -82.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -983.922072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.922072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.922072 (E_RNA) where: Base-Base interactions energy: -707.622 where: short stacking energy: -296.094 Base-Backbone interact. energy: -0.193 local terms energy: -276.106535 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -63.790 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -76.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -933.134974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.134974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.134974 (E_RNA) where: Base-Base interactions energy: -646.528 where: short stacking energy: -272.592 Base-Backbone interact. energy: -1.225 local terms energy: -285.382054 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -78.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -839.187147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.187147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.187147 (E_RNA) where: Base-Base interactions energy: -581.812 where: short stacking energy: -245.557 Base-Backbone interact. energy: -0.383 local terms energy: -256.992368 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -62.660 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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -773.002069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.002069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.002069 (E_RNA) where: Base-Base interactions energy: -528.723 where: short stacking energy: -209.439 Base-Backbone interact. energy: -0.507 local terms energy: -243.772182 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -582.799607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.799607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.799607 (E_RNA) where: Base-Base interactions energy: -356.436 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.495 local terms energy: -225.869096 where: bonds (distance) C4'-P energy: -57.924 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -636.650159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.650159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.650159 (E_RNA) where: Base-Base interactions energy: -406.651 where: short stacking energy: -183.975 Base-Backbone interact. energy: -1.056 local terms energy: -228.942190 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -476.936333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.936333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.936333 (E_RNA) where: Base-Base interactions energy: -290.068 where: short stacking energy: -142.763 Base-Backbone interact. energy: 0.777 local terms energy: -187.645551 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -229.522715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.522715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.522715 (E_RNA) where: Base-Base interactions energy: -90.068 where: short stacking energy: -78.252 Base-Backbone interact. energy: 0.584 local terms energy: -140.037850 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1010.051712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.051712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.051712 (E_RNA) where: Base-Base interactions energy: -696.220 where: short stacking energy: -308.494 Base-Backbone interact. energy: -1.452 local terms energy: -312.379754 where: bonds (distance) C4'-P energy: -60.952 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -89.375 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: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1005.703617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.703617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.703617 (E_RNA) where: Base-Base interactions energy: -699.291 where: short stacking energy: -287.904 Base-Backbone interact. energy: -0.903 local terms energy: -305.510361 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -65.480 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -86.065 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: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -968.799469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.799469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.799469 (E_RNA) where: Base-Base interactions energy: -687.094 where: short stacking energy: -284.147 Base-Backbone interact. energy: -0.278 local terms energy: -281.427679 where: bonds (distance) C4'-P energy: -57.517 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -61.640 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -75.846 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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -944.567006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.567006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.567006 (E_RNA) where: Base-Base interactions energy: -676.370 where: short stacking energy: -269.180 Base-Backbone interact. energy: -0.514 local terms energy: -267.682846 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -79.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -852.960847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.960847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.960847 (E_RNA) where: Base-Base interactions energy: -578.668 where: short stacking energy: -249.760 Base-Backbone interact. energy: -0.296 local terms energy: -273.997508 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -73.803 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: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -798.587026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.587026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.587026 (E_RNA) where: Base-Base interactions energy: -549.887 where: short stacking energy: -230.672 Base-Backbone interact. energy: -0.596 local terms energy: -248.104901 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -63.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -629.057268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.057268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.057268 (E_RNA) where: Base-Base interactions energy: -421.147 where: short stacking energy: -178.984 Base-Backbone interact. energy: -1.191 local terms energy: -206.719127 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -583.189113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.189113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.189113 (E_RNA) where: Base-Base interactions energy: -364.912 where: short stacking energy: -175.015 Base-Backbone interact. energy: -0.903 local terms energy: -217.373797 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -477.950802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.950802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.950802 (E_RNA) where: Base-Base interactions energy: -282.470 where: short stacking energy: -135.590 Base-Backbone interact. energy: 1.411 local terms energy: -196.891202 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -22.094 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: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -251.778523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.778523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.778523 (E_RNA) where: Base-Base interactions energy: -92.803 where: short stacking energy: -87.499 Base-Backbone interact. energy: 2.443 local terms energy: -161.419112 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -56.801 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: 2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1025.805916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.805916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.805916 (E_RNA) where: Base-Base interactions energy: -713.475 where: short stacking energy: -303.134 Base-Backbone interact. energy: -2.849 local terms energy: -309.481747 where: bonds (distance) C4'-P energy: -58.045 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -49.339 tors. eta vs tors. theta energy: -88.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1007.555839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.555839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.555839 (E_RNA) where: Base-Base interactions energy: -712.432 where: short stacking energy: -280.765 Base-Backbone interact. energy: -1.768 local terms energy: -293.356036 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -62.483 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -89.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -946.221981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.221981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.221981 (E_RNA) where: Base-Base interactions energy: -659.429 where: short stacking energy: -282.527 Base-Backbone interact. energy: -1.616 local terms energy: -285.176757 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -75.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -943.347032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.347032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.347032 (E_RNA) where: Base-Base interactions energy: -672.590 where: short stacking energy: -275.458 Base-Backbone interact. energy: 1.008 local terms energy: -271.764679 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -85.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -830.872835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.872835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.872835 (E_RNA) where: Base-Base interactions energy: -556.683 where: short stacking energy: -246.010 Base-Backbone interact. energy: 0.883 local terms energy: -275.072410 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -70.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -790.657494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.657494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.657494 (E_RNA) where: Base-Base interactions energy: -550.077 where: short stacking energy: -208.280 Base-Backbone interact. energy: -0.942 local terms energy: -239.637771 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -32.940 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -639.342425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.342425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.342425 (E_RNA) where: Base-Base interactions energy: -410.592 where: short stacking energy: -193.435 Base-Backbone interact. energy: -1.084 local terms energy: -227.666016 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -526.861176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.861176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.861176 (E_RNA) where: Base-Base interactions energy: -335.013 where: short stacking energy: -163.986 Base-Backbone interact. energy: -1.276 local terms energy: -190.571517 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -525.219403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.219403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.219403 (E_RNA) where: Base-Base interactions energy: -335.598 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.723 local terms energy: -188.897979 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -228.408450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.408450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.408450 (E_RNA) where: Base-Base interactions energy: -70.191 where: short stacking energy: -63.911 Base-Backbone interact. energy: 0.208 local terms energy: -158.425366 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: 3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1036.142028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.142028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.142028 (E_RNA) where: Base-Base interactions energy: -720.482 where: short stacking energy: -318.620 Base-Backbone interact. energy: -0.110 local terms energy: -315.549457 where: bonds (distance) C4'-P energy: -62.149 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -90.651 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: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1005.375398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.375398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.375398 (E_RNA) where: Base-Base interactions energy: -694.643 where: short stacking energy: -278.135 Base-Backbone interact. energy: -0.620 local terms energy: -310.112794 where: bonds (distance) C4'-P energy: -56.113 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -62.174 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -92.127 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: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -974.696029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.696029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.696029 (E_RNA) where: Base-Base interactions energy: -675.099 where: short stacking energy: -277.072 Base-Backbone interact. energy: -0.252 local terms energy: -299.345295 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -68.129 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -90.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -926.158018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.158018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.158018 (E_RNA) where: Base-Base interactions energy: -640.972 where: short stacking energy: -281.478 Base-Backbone interact. energy: -3.185 local terms energy: -282.001587 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -76.005 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: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -836.709685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.709685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.709685 (E_RNA) where: Base-Base interactions energy: -564.429 where: short stacking energy: -236.930 Base-Backbone interact. energy: -0.698 local terms energy: -271.582685 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -61.427 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -64.467 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: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -807.684920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.684920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.684920 (E_RNA) where: Base-Base interactions energy: -552.136 where: short stacking energy: -228.957 Base-Backbone interact. energy: -1.592 local terms energy: -253.956711 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -675.422866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.422866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.422866 (E_RNA) where: Base-Base interactions energy: -439.590 where: short stacking energy: -206.333 Base-Backbone interact. energy: 0.711 local terms energy: -236.543367 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -53.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -510.526096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.526096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.526096 (E_RNA) where: Base-Base interactions energy: -301.672 where: short stacking energy: -154.227 Base-Backbone interact. energy: -1.211 local terms energy: -207.642442 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -555.974569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.974569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.974569 (E_RNA) where: Base-Base interactions energy: -326.526 where: short stacking energy: -162.036 Base-Backbone interact. energy: 0.667 local terms energy: -230.115114 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -272.082655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.082655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.082655 (E_RNA) where: Base-Base interactions energy: -106.569 where: short stacking energy: -57.639 Base-Backbone interact. energy: -0.767 local terms energy: -164.747357 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: 7.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1021.704767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.704767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.704767 (E_RNA) where: Base-Base interactions energy: -720.804 where: short stacking energy: -316.464 Base-Backbone interact. energy: -2.335 local terms energy: -298.566225 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -90.657 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: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1006.385228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.385228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.385228 (E_RNA) where: Base-Base interactions energy: -709.789 where: short stacking energy: -277.176 Base-Backbone interact. energy: 0.132 local terms energy: -296.727701 where: bonds (distance) C4'-P energy: -56.651 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -64.998 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -80.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -969.163337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.163337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.163337 (E_RNA) where: Base-Base interactions energy: -682.982 where: short stacking energy: -286.638 Base-Backbone interact. energy: -2.343 local terms energy: -283.838259 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -65.404 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -87.360 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: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -896.212528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.212528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.212528 (E_RNA) where: Base-Base interactions energy: -644.169 where: short stacking energy: -251.123 Base-Backbone interact. energy: -1.549 local terms energy: -250.494364 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -64.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -834.621498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.621498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.621498 (E_RNA) where: Base-Base interactions energy: -571.436 where: short stacking energy: -242.719 Base-Backbone interact. energy: -1.466 local terms energy: -261.719587 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -60.489 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -65.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -757.817291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.817291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.817291 (E_RNA) where: Base-Base interactions energy: -511.675 where: short stacking energy: -222.567 Base-Backbone interact. energy: -1.215 local terms energy: -244.927400 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -34.218 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: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -674.338556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.338556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.338556 (E_RNA) where: Base-Base interactions energy: -430.789 where: short stacking energy: -206.953 Base-Backbone interact. energy: -1.216 local terms energy: -242.334131 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -581.303766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.303766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.303766 (E_RNA) where: Base-Base interactions energy: -362.146 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.912 local terms energy: -218.245417 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -30.424 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: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -494.221719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.221719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.221719 (E_RNA) where: Base-Base interactions energy: -293.103 where: short stacking energy: -134.055 Base-Backbone interact. energy: -2.005 local terms energy: -199.113552 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -59.584 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -275.117579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.117579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.117579 (E_RNA) where: Base-Base interactions energy: -133.176 where: short stacking energy: -87.326 Base-Backbone interact. energy: 1.844 local terms energy: -143.785720 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: 5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1045.296410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.296410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.296410 (E_RNA) where: Base-Base interactions energy: -717.933 where: short stacking energy: -309.199 Base-Backbone interact. energy: -1.239 local terms energy: -326.124266 where: bonds (distance) C4'-P energy: -60.066 bonds (distance) P-C4' energy: -58.742 flat angles C4'-P-C4' energy: -62.448 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -97.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -998.891927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.891927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.891927 (E_RNA) where: Base-Base interactions energy: -694.703 where: short stacking energy: -278.967 Base-Backbone interact. energy: -1.994 local terms energy: -302.194221 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -63.804 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -88.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -972.527020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.527020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.527020 (E_RNA) where: Base-Base interactions energy: -667.859 where: short stacking energy: -281.830 Base-Backbone interact. energy: -0.648 local terms energy: -304.020019 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -57.095 flat angles C4'-P-C4' energy: -67.545 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -86.247 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: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -923.015089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.015089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.015089 (E_RNA) where: Base-Base interactions energy: -650.097 where: short stacking energy: -296.951 Base-Backbone interact. energy: -2.022 local terms energy: -270.896006 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -62.704 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -80.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -806.557096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.557096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.557096 (E_RNA) where: Base-Base interactions energy: -574.674 where: short stacking energy: -240.593 Base-Backbone interact. energy: -1.431 local terms energy: -230.451704 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -798.109101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.109101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.109101 (E_RNA) where: Base-Base interactions energy: -556.700 where: short stacking energy: -227.210 Base-Backbone interact. energy: -1.042 local terms energy: -240.366731 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -60.282 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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -648.279854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.279854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.279854 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -176.426 Base-Backbone interact. energy: -1.266 local terms energy: -223.553084 where: bonds (distance) C4'-P energy: -57.137 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -589.652628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.652628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.652628 (E_RNA) where: Base-Base interactions energy: -364.652 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.546 local terms energy: -224.455279 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -465.103895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.103895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.103895 (E_RNA) where: Base-Base interactions energy: -270.521 where: short stacking energy: -125.172 Base-Backbone interact. energy: -1.545 local terms energy: -193.038514 where: bonds (distance) C4'-P energy: -58.461 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -258.025594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.025594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.025594 (E_RNA) where: Base-Base interactions energy: -116.460 where: short stacking energy: -75.557 Base-Backbone interact. energy: 2.000 local terms energy: -143.565462 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: 7.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1030.080473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.080473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.080473 (E_RNA) where: Base-Base interactions energy: -708.871 where: short stacking energy: -312.690 Base-Backbone interact. energy: -1.933 local terms energy: -319.276814 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -60.599 flat angles C4'-P-C4' energy: -63.594 flat angles P-C4'-P energy: -47.659 tors. eta vs tors. theta energy: -91.706 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: 285 Temperature: 0.950000 Total energy: -1006.167994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.167994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.167994 (E_RNA) where: Base-Base interactions energy: -707.201 where: short stacking energy: -289.511 Base-Backbone interact. energy: 5.032 local terms energy: -303.999741 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -92.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -985.133832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.133832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.133832 (E_RNA) where: Base-Base interactions energy: -688.295 where: short stacking energy: -275.478 Base-Backbone interact. energy: -0.602 local terms energy: -296.236898 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -58.763 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -82.296 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -928.304865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.304865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.304865 (E_RNA) where: Base-Base interactions energy: -646.560 where: short stacking energy: -267.136 Base-Backbone interact. energy: -2.682 local terms energy: -279.063520 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -75.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -850.494883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.494883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.494883 (E_RNA) where: Base-Base interactions energy: -597.832 where: short stacking energy: -270.911 Base-Backbone interact. energy: 0.918 local terms energy: -253.580144 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -73.138 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: 285 Temperature: 1.150000 Total energy: -809.914520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.914520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.914520 (E_RNA) where: Base-Base interactions energy: -551.116 where: short stacking energy: -227.486 Base-Backbone interact. energy: -0.341 local terms energy: -258.457615 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -38.186 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: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -678.171786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.171786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.171786 (E_RNA) where: Base-Base interactions energy: -425.603 where: short stacking energy: -184.204 Base-Backbone interact. energy: -0.968 local terms energy: -251.600433 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -561.390459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.390459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.390459 (E_RNA) where: Base-Base interactions energy: -349.529 where: short stacking energy: -174.314 Base-Backbone interact. energy: -2.565 local terms energy: -209.295881 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -494.585605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.585605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.585605 (E_RNA) where: Base-Base interactions energy: -307.763 where: short stacking energy: -152.476 Base-Backbone interact. energy: -1.010 local terms energy: -185.812007 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -241.447470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.447470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.447470 (E_RNA) where: Base-Base interactions energy: -96.096 where: short stacking energy: -72.377 Base-Backbone interact. energy: -0.867 local terms energy: -144.484241 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: 5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1008.744958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.744958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.744958 (E_RNA) where: Base-Base interactions energy: -699.859 where: short stacking energy: -307.373 Base-Backbone interact. energy: -0.430 local terms energy: -308.456311 where: bonds (distance) C4'-P energy: -57.346 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -66.087 flat angles P-C4'-P energy: -46.234 tors. eta vs tors. theta energy: -89.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1008.818782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.818782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.818782 (E_RNA) where: Base-Base interactions energy: -718.364 where: short stacking energy: -298.476 Base-Backbone interact. energy: 0.132 local terms energy: -290.587550 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -58.108 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -96.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -993.279523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.279523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.279523 (E_RNA) where: Base-Base interactions energy: -694.027 where: short stacking energy: -290.005 Base-Backbone interact. energy: -0.701 local terms energy: -298.551219 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -65.373 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -84.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -959.899085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.899085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.899085 (E_RNA) where: Base-Base interactions energy: -671.724 where: short stacking energy: -282.179 Base-Backbone interact. energy: -1.486 local terms energy: -286.688259 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -78.657 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: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -888.853395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.853395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.853395 (E_RNA) where: Base-Base interactions energy: -616.997 where: short stacking energy: -267.793 Base-Backbone interact. energy: -0.445 local terms energy: -271.411688 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -83.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -789.404286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.404286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.404286 (E_RNA) where: Base-Base interactions energy: -519.811 where: short stacking energy: -220.252 Base-Backbone interact. energy: -1.235 local terms energy: -268.357842 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -61.838 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -61.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -578.560721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.560721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.560721 (E_RNA) where: Base-Base interactions energy: -374.929 where: short stacking energy: -185.663 Base-Backbone interact. energy: -0.318 local terms energy: -203.313448 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -36.437 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: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -653.678764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.678764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.678764 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -185.149 Base-Backbone interact. energy: 0.200 local terms energy: -232.473464 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -63.795 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -460.898861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.898861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.898861 (E_RNA) where: Base-Base interactions energy: -281.120 where: short stacking energy: -143.207 Base-Backbone interact. energy: -1.912 local terms energy: -177.866831 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -22.894 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: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -251.039749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.039749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.039749 (E_RNA) where: Base-Base interactions energy: -100.304 where: short stacking energy: -81.846 Base-Backbone interact. energy: -2.475 local terms energy: -148.260775 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: 5.789 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: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1018.995145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.995145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.995145 (E_RNA) where: Base-Base interactions energy: -698.688 where: short stacking energy: -304.926 Base-Backbone interact. energy: -1.274 local terms energy: -319.032300 where: bonds (distance) C4'-P energy: -65.477 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -61.842 flat angles P-C4'-P energy: -50.747 tors. eta vs tors. theta energy: -89.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -988.453103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.453103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.453103 (E_RNA) where: Base-Base interactions energy: -692.788 where: short stacking energy: -293.419 Base-Backbone interact. energy: -1.923 local terms energy: -293.742533 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -84.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -965.793242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.793242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.793242 (E_RNA) where: Base-Base interactions energy: -669.748 where: short stacking energy: -282.112 Base-Backbone interact. energy: -2.040 local terms energy: -294.005112 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -63.091 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -81.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -908.211118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.211118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.211118 (E_RNA) where: Base-Base interactions energy: -646.767 where: short stacking energy: -267.592 Base-Backbone interact. energy: -1.094 local terms energy: -260.349937 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -68.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -893.990524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.990524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.990524 (E_RNA) where: Base-Base interactions energy: -611.238 where: short stacking energy: -260.590 Base-Backbone interact. energy: -1.159 local terms energy: -281.592910 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -68.169 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -82.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -764.737489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.737489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.737489 (E_RNA) where: Base-Base interactions energy: -520.358 where: short stacking energy: -239.181 Base-Backbone interact. energy: -0.737 local terms energy: -243.641991 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -69.680 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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -570.882477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.882477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.882477 (E_RNA) where: Base-Base interactions energy: -353.438 where: short stacking energy: -159.949 Base-Backbone interact. energy: -1.173 local terms energy: -216.271730 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -645.683377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.683377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.683377 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -196.108 Base-Backbone interact. energy: 1.111 local terms energy: -223.762078 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -31.960 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -491.417733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.417733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.417733 (E_RNA) where: Base-Base interactions energy: -289.440 where: short stacking energy: -153.009 Base-Backbone interact. energy: 1.660 local terms energy: -203.637413 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -251.156763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.156763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.156763 (E_RNA) where: Base-Base interactions energy: -99.781 where: short stacking energy: -66.054 Base-Backbone interact. energy: 4.666 local terms energy: -156.041392 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: 2.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1017.883427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.883427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.883427 (E_RNA) where: Base-Base interactions energy: -708.045 where: short stacking energy: -291.760 Base-Backbone interact. energy: 0.046 local terms energy: -309.884312 where: bonds (distance) C4'-P energy: -55.004 bonds (distance) P-C4' energy: -63.978 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -88.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1017.609175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.609175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.609175 (E_RNA) where: Base-Base interactions energy: -699.645 where: short stacking energy: -312.400 Base-Backbone interact. energy: -1.179 local terms energy: -316.785053 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -65.200 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -94.116 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: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1006.654138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.654138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.654138 (E_RNA) where: Base-Base interactions energy: -706.496 where: short stacking energy: -275.918 Base-Backbone interact. energy: -0.504 local terms energy: -299.655101 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -62.364 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -83.132 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: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -911.962246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.962246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.962246 (E_RNA) where: Base-Base interactions energy: -632.669 where: short stacking energy: -267.490 Base-Backbone interact. energy: -0.222 local terms energy: -279.070921 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -49.658 tors. eta vs tors. theta energy: -77.952 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: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -893.564198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.564198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.564198 (E_RNA) where: Base-Base interactions energy: -633.845 where: short stacking energy: -282.269 Base-Backbone interact. energy: -0.214 local terms energy: -259.505547 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -87.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -754.880987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.880987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.880987 (E_RNA) where: Base-Base interactions energy: -507.451 where: short stacking energy: -214.400 Base-Backbone interact. energy: -1.742 local terms energy: -245.688340 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -57.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -598.717672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.717672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.717672 (E_RNA) where: Base-Base interactions energy: -383.748 where: short stacking energy: -202.293 Base-Backbone interact. energy: 1.884 local terms energy: -216.854085 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -62.874 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -572.741604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.741604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741604 (E_RNA) where: Base-Base interactions energy: -374.707 where: short stacking energy: -178.345 Base-Backbone interact. energy: -1.457 local terms energy: -196.577373 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -36.975 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: 288 Temperature: 1.300000 Total energy: -471.552193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.552193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.552193 (E_RNA) where: Base-Base interactions energy: -290.204 where: short stacking energy: -150.571 Base-Backbone interact. energy: -1.951 local terms energy: -179.397186 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -250.288906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.288906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.288906 (E_RNA) where: Base-Base interactions energy: -86.852 where: short stacking energy: -52.164 Base-Backbone interact. energy: -1.450 local terms energy: -161.987136 where: bonds (distance) C4'-P energy: -62.508 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: 1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1018.216386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.216386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.216386 (E_RNA) where: Base-Base interactions energy: -719.757 where: short stacking energy: -295.977 Base-Backbone interact. energy: -0.444 local terms energy: -298.015673 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -61.574 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -87.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1010.965833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.965833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.965833 (E_RNA) where: Base-Base interactions energy: -696.064 where: short stacking energy: -310.560 Base-Backbone interact. energy: -0.626 local terms energy: -314.276281 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -61.777 flat angles P-C4'-P energy: -53.490 tors. eta vs tors. theta energy: -92.631 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: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -970.963075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.963075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.963075 (E_RNA) where: Base-Base interactions energy: -679.966 where: short stacking energy: -280.869 Base-Backbone interact. energy: -1.512 local terms energy: -289.484883 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -58.688 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -83.790 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: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -937.340988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.340988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.340988 (E_RNA) where: Base-Base interactions energy: -652.379 where: short stacking energy: -275.576 Base-Backbone interact. energy: 3.849 local terms energy: -288.810584 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -64.074 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -82.621 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: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -871.400689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.400689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.400689 (E_RNA) where: Base-Base interactions energy: -608.851 where: short stacking energy: -255.019 Base-Backbone interact. energy: -1.390 local terms energy: -261.159258 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -62.740 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -70.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -823.716212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.716212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.716212 (E_RNA) where: Base-Base interactions energy: -567.683 where: short stacking energy: -247.403 Base-Backbone interact. energy: -1.771 local terms energy: -254.262418 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -67.273 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: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -651.416397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.416397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.416397 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -204.631 Base-Backbone interact. energy: 0.136 local terms energy: -220.737337 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -45.575 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: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -539.235067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.235067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.235067 (E_RNA) where: Base-Base interactions energy: -363.818 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.257 local terms energy: -175.160211 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -431.792008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.792008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.792008 (E_RNA) where: Base-Base interactions energy: -260.004 where: short stacking energy: -133.368 Base-Backbone interact. energy: 0.203 local terms energy: -171.991105 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -231.358121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.358121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.358121 (E_RNA) where: Base-Base interactions energy: -82.487 where: short stacking energy: -71.464 Base-Backbone interact. energy: -0.681 local terms energy: -148.190088 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: 3.969 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: 290 Temperature: 0.900000 Total energy: -1023.106570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.106570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.106570 (E_RNA) where: Base-Base interactions energy: -726.989 where: short stacking energy: -300.783 Base-Backbone interact. energy: 0.682 local terms energy: -296.799410 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -86.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -996.712071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.712071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.712071 (E_RNA) where: Base-Base interactions energy: -696.741 where: short stacking energy: -304.289 Base-Backbone interact. energy: -0.840 local terms energy: -299.130353 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -62.086 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -93.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -964.396840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.396840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.396840 (E_RNA) where: Base-Base interactions energy: -653.289 where: short stacking energy: -287.206 Base-Backbone interact. energy: -0.606 local terms energy: -310.501218 where: bonds (distance) C4'-P energy: -59.004 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -60.393 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -86.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -959.960100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.960100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.960100 (E_RNA) where: Base-Base interactions energy: -666.209 where: short stacking energy: -270.119 Base-Backbone interact. energy: 0.086 local terms energy: -293.837467 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -62.912 flat angles P-C4'-P energy: -40.754 tors. eta vs tors. theta energy: -81.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -874.787914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.787914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.787914 (E_RNA) where: Base-Base interactions energy: -616.643 where: short stacking energy: -257.724 Base-Backbone interact. energy: -0.273 local terms energy: -257.872542 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -58.577 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -809.696686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.696686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.696686 (E_RNA) where: Base-Base interactions energy: -553.867 where: short stacking energy: -237.429 Base-Backbone interact. energy: 0.265 local terms energy: -256.093945 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -58.860 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -62.223 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: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -635.564229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.564229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.564229 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -196.529 Base-Backbone interact. energy: 0.037 local terms energy: -224.425240 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -536.097660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.097660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.097660 (E_RNA) where: Base-Base interactions energy: -319.760 where: short stacking energy: -147.009 Base-Backbone interact. energy: -1.179 local terms energy: -215.159608 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -480.624764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.624764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.624764 (E_RNA) where: Base-Base interactions energy: -296.097 where: short stacking energy: -144.892 Base-Backbone interact. energy: -0.642 local terms energy: -183.885337 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -238.109519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.109519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.109519 (E_RNA) where: Base-Base interactions energy: -102.087 where: short stacking energy: -75.079 Base-Backbone interact. energy: -1.226 local terms energy: -134.796828 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -8.053 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: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1030.853450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.853450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.853450 (E_RNA) where: Base-Base interactions energy: -717.340 where: short stacking energy: -300.407 Base-Backbone interact. energy: -1.059 local terms energy: -312.454409 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -61.685 flat angles C4'-P-C4' energy: -62.628 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -89.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1010.635587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.635587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.635587 (E_RNA) where: Base-Base interactions energy: -687.445 where: short stacking energy: -292.478 Base-Backbone interact. energy: -1.062 local terms energy: -322.127815 where: bonds (distance) C4'-P energy: -53.513 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -66.786 flat angles P-C4'-P energy: -52.489 tors. eta vs tors. theta energy: -94.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -937.989076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.989076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.989076 (E_RNA) where: Base-Base interactions energy: -650.228 where: short stacking energy: -276.934 Base-Backbone interact. energy: 1.080 local terms energy: -288.840735 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -86.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -964.139649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.139649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.139649 (E_RNA) where: Base-Base interactions energy: -668.736 where: short stacking energy: -286.196 Base-Backbone interact. energy: -1.335 local terms energy: -294.068825 where: bonds (distance) C4'-P energy: -55.236 bonds (distance) P-C4' energy: -56.497 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -84.769 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: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -886.910999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.910999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.910999 (E_RNA) where: Base-Base interactions energy: -617.903 where: short stacking energy: -256.754 Base-Backbone interact. energy: 1.105 local terms energy: -270.112941 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -58.693 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -68.728 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: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -818.919800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.919800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.919800 (E_RNA) where: Base-Base interactions energy: -546.787 where: short stacking energy: -239.712 Base-Backbone interact. energy: -0.817 local terms energy: -271.316432 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -46.933 tors. eta vs tors. theta energy: -68.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -682.321999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.321999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.321999 (E_RNA) where: Base-Base interactions energy: -451.515 where: short stacking energy: -206.317 Base-Backbone interact. energy: 0.960 local terms energy: -231.767211 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -535.514256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.514256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.514256 (E_RNA) where: Base-Base interactions energy: -337.670 where: short stacking energy: -169.895 Base-Backbone interact. energy: -1.981 local terms energy: -195.862518 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -30.159 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: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -454.065656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.065656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.065656 (E_RNA) where: Base-Base interactions energy: -269.212 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.069 local terms energy: -184.784099 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -235.589855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.589855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.589855 (E_RNA) where: Base-Base interactions energy: -91.395 where: short stacking energy: -68.903 Base-Backbone interact. energy: 0.364 local terms energy: -144.558960 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: 5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1019.316871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.316871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.316871 (E_RNA) where: Base-Base interactions energy: -721.881 where: short stacking energy: -294.017 Base-Backbone interact. energy: -1.503 local terms energy: -295.933232 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -63.423 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -86.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1022.949408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.949408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.949408 (E_RNA) where: Base-Base interactions energy: -707.070 where: short stacking energy: -306.004 Base-Backbone interact. energy: -0.996 local terms energy: -314.883585 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -63.528 flat angles C4'-P-C4' energy: -66.050 flat angles P-C4'-P energy: -44.428 tors. eta vs tors. theta energy: -88.534 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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -978.870329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.870329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.870329 (E_RNA) where: Base-Base interactions energy: -675.737 where: short stacking energy: -277.108 Base-Backbone interact. energy: 0.282 local terms energy: -303.415732 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -58.708 flat angles C4'-P-C4' energy: -66.425 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -79.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -928.250146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.250146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.250146 (E_RNA) where: Base-Base interactions energy: -637.259 where: short stacking energy: -265.766 Base-Backbone interact. energy: -2.392 local terms energy: -288.599428 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -84.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -859.077206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.077206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.077206 (E_RNA) where: Base-Base interactions energy: -601.937 where: short stacking energy: -253.267 Base-Backbone interact. energy: -0.313 local terms energy: -256.826957 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -63.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -832.654212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.654212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.654212 (E_RNA) where: Base-Base interactions energy: -587.902 where: short stacking energy: -262.548 Base-Backbone interact. energy: -1.520 local terms energy: -243.232533 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -68.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -669.311623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.311623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.311623 (E_RNA) where: Base-Base interactions energy: -427.610 where: short stacking energy: -201.695 Base-Backbone interact. energy: -0.737 local terms energy: -240.964434 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -49.987 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: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -572.861252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.861252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.861252 (E_RNA) where: Base-Base interactions energy: -343.565 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.682 local terms energy: -228.613874 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -448.919554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.919554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.919554 (E_RNA) where: Base-Base interactions energy: -269.795 where: short stacking energy: -114.124 Base-Backbone interact. energy: -2.965 local terms energy: -176.159944 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -13.987 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: 292 Temperature: 1.350000 Total energy: -292.539478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.539478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.539478 (E_RNA) where: Base-Base interactions energy: -144.519 where: short stacking energy: -77.827 Base-Backbone interact. energy: -1.165 local terms energy: -146.855111 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: 7.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1024.819212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.819212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.819212 (E_RNA) where: Base-Base interactions energy: -715.370 where: short stacking energy: -292.506 Base-Backbone interact. energy: 1.354 local terms energy: -310.802746 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -65.039 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -86.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1022.313384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.313384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.313384 (E_RNA) where: Base-Base interactions energy: -709.341 where: short stacking energy: -311.665 Base-Backbone interact. energy: -0.356 local terms energy: -312.616588 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -66.440 flat angles P-C4'-P energy: -44.795 tors. eta vs tors. theta energy: -93.153 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: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -989.959108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.959108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.959108 (E_RNA) where: Base-Base interactions energy: -700.657 where: short stacking energy: -294.003 Base-Backbone interact. energy: -0.574 local terms energy: -288.728177 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -65.265 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -84.494 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: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -888.581035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.581035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.581035 (E_RNA) where: Base-Base interactions energy: -615.495 where: short stacking energy: -252.891 Base-Backbone interact. energy: 1.998 local terms energy: -275.084402 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -69.328 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: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -917.147110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.147110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.147110 (E_RNA) where: Base-Base interactions energy: -650.025 where: short stacking energy: -273.899 Base-Backbone interact. energy: -0.269 local terms energy: -266.853230 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -81.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -845.399358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.399358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.399358 (E_RNA) where: Base-Base interactions energy: -596.371 where: short stacking energy: -247.739 Base-Backbone interact. energy: -1.711 local terms energy: -247.317263 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -650.604284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.604284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.604284 (E_RNA) where: Base-Base interactions energy: -407.865 where: short stacking energy: -202.555 Base-Backbone interact. energy: -0.848 local terms energy: -241.891146 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -52.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -594.597481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.597481 (E_RNA) where: Base-Base interactions energy: -380.935 where: short stacking energy: -190.547 Base-Backbone interact. energy: 1.261 local terms energy: -214.923891 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -436.531351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.531351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.531351 (E_RNA) where: Base-Base interactions energy: -248.072 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.767 local terms energy: -187.692640 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -277.648640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.648640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.648640 (E_RNA) where: Base-Base interactions energy: -130.383 where: short stacking energy: -99.875 Base-Backbone interact. energy: -0.120 local terms energy: -147.145582 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: 1.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1022.196922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.196922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.196922 (E_RNA) where: Base-Base interactions energy: -720.699 where: short stacking energy: -301.419 Base-Backbone interact. energy: -0.165 local terms energy: -301.332583 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -58.339 flat angles C4'-P-C4' energy: -68.399 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -89.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1025.627746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.627746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.627746 (E_RNA) where: Base-Base interactions energy: -715.046 where: short stacking energy: -309.835 Base-Backbone interact. energy: 2.570 local terms energy: -313.151766 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -63.613 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -46.974 tors. eta vs tors. theta energy: -91.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -980.582822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.582822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.582822 (E_RNA) where: Base-Base interactions energy: -684.947 where: short stacking energy: -281.618 Base-Backbone interact. energy: -1.068 local terms energy: -294.567052 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -62.485 flat angles P-C4'-P energy: -47.515 tors. eta vs tors. theta energy: -84.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -887.511927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.511927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.511927 (E_RNA) where: Base-Base interactions energy: -622.045 where: short stacking energy: -259.024 Base-Backbone interact. energy: 0.349 local terms energy: -265.815242 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -65.488 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -904.649918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.649918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.649918 (E_RNA) where: Base-Base interactions energy: -627.539 where: short stacking energy: -249.643 Base-Backbone interact. energy: -0.079 local terms energy: -277.031960 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -66.500 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -84.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -840.129182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.129182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.129182 (E_RNA) where: Base-Base interactions energy: -585.051 where: short stacking energy: -237.979 Base-Backbone interact. energy: -1.106 local terms energy: -253.972123 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -65.153 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -647.001790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.001790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.001790 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -194.999 Base-Backbone interact. energy: -0.246 local terms energy: -236.047546 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -54.200 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -542.064996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.064996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.064996 (E_RNA) where: Base-Base interactions energy: -331.284 where: short stacking energy: -164.144 Base-Backbone interact. energy: 0.452 local terms energy: -211.233358 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -447.373684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.373684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.373684 (E_RNA) where: Base-Base interactions energy: -271.324 where: short stacking energy: -135.821 Base-Backbone interact. energy: 0.030 local terms energy: -176.079948 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -275.238265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.238265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.238265 (E_RNA) where: Base-Base interactions energy: -115.179 where: short stacking energy: -58.814 Base-Backbone interact. energy: -0.408 local terms energy: -159.651121 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: 9.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1031.001054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.001054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.001054 (E_RNA) where: Base-Base interactions energy: -710.143 where: short stacking energy: -292.908 Base-Backbone interact. energy: -1.565 local terms energy: -319.292681 where: bonds (distance) C4'-P energy: -63.861 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -83.761 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: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -980.104776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.104776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.104776 (E_RNA) where: Base-Base interactions energy: -688.291 where: short stacking energy: -281.130 Base-Backbone interact. energy: -0.762 local terms energy: -291.051662 where: bonds (distance) C4'-P energy: -58.501 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -85.153 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: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1004.044157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.044157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.044157 (E_RNA) where: Base-Base interactions energy: -701.963 where: short stacking energy: -316.717 Base-Backbone interact. energy: -1.043 local terms energy: -301.038515 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -50.847 tors. eta vs tors. theta energy: -87.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -943.104209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.104209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.104209 (E_RNA) where: Base-Base interactions energy: -651.823 where: short stacking energy: -272.361 Base-Backbone interact. energy: -1.097 local terms energy: -290.184025 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -66.746 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -86.583 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: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -869.056312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.056312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.056312 (E_RNA) where: Base-Base interactions energy: -608.940 where: short stacking energy: -243.887 Base-Backbone interact. energy: -1.955 local terms energy: -258.161313 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -859.171289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.171289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.171289 (E_RNA) where: Base-Base interactions energy: -608.137 where: short stacking energy: -271.387 Base-Backbone interact. energy: 0.883 local terms energy: -251.917111 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -73.604 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: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -700.401547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.401547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.401547 (E_RNA) where: Base-Base interactions energy: -457.089 where: short stacking energy: -196.931 Base-Backbone interact. energy: -0.757 local terms energy: -242.556058 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -55.531 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: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -549.534713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.534713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.534713 (E_RNA) where: Base-Base interactions energy: -330.952 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.447 local terms energy: -218.136102 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -473.190428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.190428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.190428 (E_RNA) where: Base-Base interactions energy: -287.242 where: short stacking energy: -134.452 Base-Backbone interact. energy: 0.002 local terms energy: -185.950355 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -21.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -260.261471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.261471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.261471 (E_RNA) where: Base-Base interactions energy: -108.476 where: short stacking energy: -67.891 Base-Backbone interact. energy: 0.820 local terms energy: -152.605634 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: 2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1055.728191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.728191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.728191 (E_RNA) where: Base-Base interactions energy: -737.827 where: short stacking energy: -304.299 Base-Backbone interact. energy: -1.596 local terms energy: -316.305639 where: bonds (distance) C4'-P energy: -56.818 bonds (distance) P-C4' energy: -58.825 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -90.263 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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1000.632159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.632159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.632159 (E_RNA) where: Base-Base interactions energy: -700.710 where: short stacking energy: -281.057 Base-Backbone interact. energy: -1.003 local terms energy: -298.919385 where: bonds (distance) C4'-P energy: -61.491 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -62.320 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -80.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -984.281679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.281679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.281679 (E_RNA) where: Base-Base interactions energy: -691.435 where: short stacking energy: -290.651 Base-Backbone interact. energy: -0.554 local terms energy: -292.292856 where: bonds (distance) C4'-P energy: -56.808 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -61.847 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -88.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -930.708286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.708286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.708286 (E_RNA) where: Base-Base interactions energy: -654.681 where: short stacking energy: -269.394 Base-Backbone interact. energy: -0.792 local terms energy: -275.234864 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -76.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -912.893718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.893718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.893718 (E_RNA) where: Base-Base interactions energy: -644.095 where: short stacking energy: -266.215 Base-Backbone interact. energy: -0.953 local terms energy: -267.845508 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -64.540 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -782.004704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.004704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.004704 (E_RNA) where: Base-Base interactions energy: -539.571 where: short stacking energy: -223.613 Base-Backbone interact. energy: 0.049 local terms energy: -242.482155 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -56.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -697.418482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.418482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.418482 (E_RNA) where: Base-Base interactions energy: -461.211 where: short stacking energy: -208.268 Base-Backbone interact. energy: 0.864 local terms energy: -237.071185 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -543.989202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.989202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.989202 (E_RNA) where: Base-Base interactions energy: -336.785 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.022 local terms energy: -207.181391 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -469.678384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.678384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.678384 (E_RNA) where: Base-Base interactions energy: -310.369 where: short stacking energy: -142.807 Base-Backbone interact. energy: -0.397 local terms energy: -158.913313 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -262.444432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.444432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.444432 (E_RNA) where: Base-Base interactions energy: -113.265 where: short stacking energy: -88.126 Base-Backbone interact. energy: -0.777 local terms energy: -148.401736 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -9.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1027.987945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.987945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.987945 (E_RNA) where: Base-Base interactions energy: -721.064 where: short stacking energy: -292.451 Base-Backbone interact. energy: -0.829 local terms energy: -306.094887 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -57.716 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -86.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1024.695278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.695278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.695278 (E_RNA) where: Base-Base interactions energy: -718.321 where: short stacking energy: -317.344 Base-Backbone interact. energy: -0.834 local terms energy: -305.540517 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -62.882 flat angles P-C4'-P energy: -48.972 tors. eta vs tors. theta energy: -89.330 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -986.961915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.961915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.961915 (E_RNA) where: Base-Base interactions energy: -691.138 where: short stacking energy: -283.268 Base-Backbone interact. energy: -1.014 local terms energy: -294.810142 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -83.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -909.694872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.694872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.694872 (E_RNA) where: Base-Base interactions energy: -631.843 where: short stacking energy: -266.463 Base-Backbone interact. energy: -0.399 local terms energy: -277.452773 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -62.396 flat angles C4'-P-C4' energy: -58.969 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -72.796 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: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -888.591701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.591701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.591701 (E_RNA) where: Base-Base interactions energy: -629.182 where: short stacking energy: -258.633 Base-Backbone interact. energy: -1.074 local terms energy: -258.335839 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -815.935583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.935583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.935583 (E_RNA) where: Base-Base interactions energy: -568.951 where: short stacking energy: -253.026 Base-Backbone interact. energy: -2.725 local terms energy: -244.260246 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -70.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -602.990440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.990440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.990440 (E_RNA) where: Base-Base interactions energy: -380.981 where: short stacking energy: -174.882 Base-Backbone interact. energy: -0.454 local terms energy: -221.555958 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -561.599024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.599024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.599024 (E_RNA) where: Base-Base interactions energy: -346.362 where: short stacking energy: -183.881 Base-Backbone interact. energy: -0.708 local terms energy: -214.529180 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -442.818554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.818554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.818554 (E_RNA) where: Base-Base interactions energy: -266.708 where: short stacking energy: -149.559 Base-Backbone interact. energy: -1.205 local terms energy: -174.905384 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -231.230825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.230825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.230825 (E_RNA) where: Base-Base interactions energy: -78.044 where: short stacking energy: -64.480 Base-Backbone interact. energy: 0.493 local terms energy: -153.679734 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: 14.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1032.844299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.844299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.844299 (E_RNA) where: Base-Base interactions energy: -735.685 where: short stacking energy: -297.716 Base-Backbone interact. energy: -0.584 local terms energy: -296.574640 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -86.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -992.777562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.777562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.777562 (E_RNA) where: Base-Base interactions energy: -688.803 where: short stacking energy: -292.697 Base-Backbone interact. energy: -0.489 local terms energy: -303.485791 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -60.627 flat angles C4'-P-C4' energy: -62.520 flat angles P-C4'-P energy: -44.668 tors. eta vs tors. theta energy: -85.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -977.388719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.388719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.388719 (E_RNA) where: Base-Base interactions energy: -691.832 where: short stacking energy: -293.652 Base-Backbone interact. energy: -1.187 local terms energy: -284.369343 where: bonds (distance) C4'-P energy: -59.256 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -83.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -922.314645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.314645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.314645 (E_RNA) where: Base-Base interactions energy: -645.177 where: short stacking energy: -264.563 Base-Backbone interact. energy: -0.559 local terms energy: -276.578610 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -80.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -858.905850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.905850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.905850 (E_RNA) where: Base-Base interactions energy: -600.972 where: short stacking energy: -252.778 Base-Backbone interact. energy: 0.903 local terms energy: -258.837472 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -68.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -855.731434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.731434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.731434 (E_RNA) where: Base-Base interactions energy: -582.717 where: short stacking energy: -260.695 Base-Backbone interact. energy: -1.045 local terms energy: -271.969808 where: bonds (distance) C4'-P energy: -60.341 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -69.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -576.942481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.942481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.942481 (E_RNA) where: Base-Base interactions energy: -351.290 where: short stacking energy: -173.416 Base-Backbone interact. energy: -1.351 local terms energy: -224.300815 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -568.529358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.529358 (E_RNA) where: Base-Base interactions energy: -379.299 where: short stacking energy: -169.049 Base-Backbone interact. energy: 1.315 local terms energy: -190.545656 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -406.015895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.015895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.015895 (E_RNA) where: Base-Base interactions energy: -256.257 where: short stacking energy: -134.407 Base-Backbone interact. energy: 0.111 local terms energy: -149.869341 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -239.917840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.917840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.917840 (E_RNA) where: Base-Base interactions energy: -87.784 where: short stacking energy: -67.772 Base-Backbone interact. energy: -1.605 local terms energy: -150.529470 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: 2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1006.812197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.812197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.812197 (E_RNA) where: Base-Base interactions energy: -720.625 where: short stacking energy: -303.634 Base-Backbone interact. energy: -0.563 local terms energy: -285.624334 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -94.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -997.688077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.688077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.688077 (E_RNA) where: Base-Base interactions energy: -690.798 where: short stacking energy: -289.804 Base-Backbone interact. energy: -2.876 local terms energy: -304.014679 where: bonds (distance) C4'-P energy: -54.984 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -67.243 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -80.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -982.263884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.263884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.263884 (E_RNA) where: Base-Base interactions energy: -690.102 where: short stacking energy: -286.932 Base-Backbone interact. energy: -2.086 local terms energy: -290.075999 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -66.683 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -78.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -926.749027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.749027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.749027 (E_RNA) where: Base-Base interactions energy: -646.137 where: short stacking energy: -266.763 Base-Backbone interact. energy: -0.897 local terms energy: -279.715311 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -58.111 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -77.438 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: 299 Temperature: 1.100000 Total energy: -868.296267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.296267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.296267 (E_RNA) where: Base-Base interactions energy: -596.912 where: short stacking energy: -260.288 Base-Backbone interact. energy: -0.005 local terms energy: -271.379053 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -67.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -827.836616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.836616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.836616 (E_RNA) where: Base-Base interactions energy: -573.168 where: short stacking energy: -246.016 Base-Backbone interact. energy: -2.018 local terms energy: -252.651046 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -68.105 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: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -584.732361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.732361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.732361 (E_RNA) where: Base-Base interactions energy: -367.350 where: short stacking energy: -184.787 Base-Backbone interact. energy: 0.157 local terms energy: -217.539548 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -618.099223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.099223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.099223 (E_RNA) where: Base-Base interactions energy: -378.671 where: short stacking energy: -168.838 Base-Backbone interact. energy: -2.283 local terms energy: -237.145854 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -57.715 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -44.365 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: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -427.062859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.062859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.062859 (E_RNA) where: Base-Base interactions energy: -250.239 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.871 local terms energy: -175.952219 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -238.321235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.321235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.321235 (E_RNA) where: Base-Base interactions energy: -94.159 where: short stacking energy: -74.234 Base-Backbone interact. energy: -1.582 local terms energy: -142.580009 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: 13.890 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: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1022.599480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.599480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.599480 (E_RNA) where: Base-Base interactions energy: -714.642 where: short stacking energy: -315.906 Base-Backbone interact. energy: -0.228 local terms energy: -307.729712 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -62.408 flat angles P-C4'-P energy: -47.187 tors. eta vs tors. theta energy: -85.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1010.010947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.010947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.010947 (E_RNA) where: Base-Base interactions energy: -720.912 where: short stacking energy: -283.594 Base-Backbone interact. energy: 2.995 local terms energy: -292.093991 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -90.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -980.722372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.722372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.722372 (E_RNA) where: Base-Base interactions energy: -695.224 where: short stacking energy: -276.510 Base-Backbone interact. energy: -0.267 local terms energy: -285.230868 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -78.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -927.124562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.124562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.124562 (E_RNA) where: Base-Base interactions energy: -659.026 where: short stacking energy: -282.379 Base-Backbone interact. energy: -0.609 local terms energy: -267.489647 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -79.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -884.065230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.065230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.065230 (E_RNA) where: Base-Base interactions energy: -611.252 where: short stacking energy: -260.547 Base-Backbone interact. energy: -1.215 local terms energy: -271.597693 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -44.983 tors. eta vs tors. theta energy: -68.161 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: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -835.926819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.926819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.926819 (E_RNA) where: Base-Base interactions energy: -581.287 where: short stacking energy: -237.291 Base-Backbone interact. energy: 0.418 local terms energy: -255.057046 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -639.060199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.060199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.060199 (E_RNA) where: Base-Base interactions energy: -416.676 where: short stacking energy: -183.321 Base-Backbone interact. energy: 0.516 local terms energy: -222.900934 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -562.071477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.071477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.071477 (E_RNA) where: Base-Base interactions energy: -352.112 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.120 local terms energy: -209.839553 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -488.666814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.666814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.666814 (E_RNA) where: Base-Base interactions energy: -313.636 where: short stacking energy: -134.488 Base-Backbone interact. energy: -1.427 local terms energy: -173.603882 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -36.392 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: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -254.047819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.047819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.047819 (E_RNA) where: Base-Base interactions energy: -112.093 where: short stacking energy: -66.672 Base-Backbone interact. energy: 0.358 local terms energy: -142.312553 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: 14.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1019.086433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.086433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.086433 (E_RNA) where: Base-Base interactions energy: -713.778 where: short stacking energy: -301.904 Base-Backbone interact. energy: -1.692 local terms energy: -303.615823 where: bonds (distance) C4'-P energy: -56.318 bonds (distance) P-C4' energy: -58.907 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -86.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1001.874847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.874847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.874847 (E_RNA) where: Base-Base interactions energy: -712.206 where: short stacking energy: -281.359 Base-Backbone interact. energy: -0.962 local terms energy: -288.706496 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -62.380 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -88.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -991.922288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.922288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.922288 (E_RNA) where: Base-Base interactions energy: -703.021 where: short stacking energy: -279.444 Base-Backbone interact. energy: -0.530 local terms energy: -288.371075 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -62.413 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -85.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -910.427592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.427592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.427592 (E_RNA) where: Base-Base interactions energy: -656.615 where: short stacking energy: -286.187 Base-Backbone interact. energy: -1.342 local terms energy: -252.470300 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -72.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -913.143256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.143256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.143256 (E_RNA) where: Base-Base interactions energy: -635.906 where: short stacking energy: -254.538 Base-Backbone interact. energy: -1.130 local terms energy: -276.107184 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -76.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -866.040337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.040337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.040337 (E_RNA) where: Base-Base interactions energy: -605.262 where: short stacking energy: -240.332 Base-Backbone interact. energy: -0.211 local terms energy: -260.567478 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -74.705 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -657.902894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.902894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.902894 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -208.814 Base-Backbone interact. energy: -1.058 local terms energy: -219.716462 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -46.531 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: 301 Temperature: 1.250000 Total energy: -488.426555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.426555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.426555 (E_RNA) where: Base-Base interactions energy: -288.180 where: short stacking energy: -150.493 Base-Backbone interact. energy: 0.873 local terms energy: -201.119622 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -535.028409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.028409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.028409 (E_RNA) where: Base-Base interactions energy: -332.684 where: short stacking energy: -159.974 Base-Backbone interact. energy: -0.774 local terms energy: -201.569909 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -29.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -244.975065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.975065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.975065 (E_RNA) where: Base-Base interactions energy: -94.654 where: short stacking energy: -66.991 Base-Backbone interact. energy: -1.906 local terms energy: -148.414787 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -24.210 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1032.596149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.596149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.596149 (E_RNA) where: Base-Base interactions energy: -719.225 where: short stacking energy: -301.111 Base-Backbone interact. energy: -1.122 local terms energy: -312.249515 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -65.053 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -90.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -995.880776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.880776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.880776 (E_RNA) where: Base-Base interactions energy: -705.033 where: short stacking energy: -298.196 Base-Backbone interact. energy: -0.461 local terms energy: -290.387220 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -64.416 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -86.553 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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -976.412628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.412628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.412628 (E_RNA) where: Base-Base interactions energy: -678.930 where: short stacking energy: -287.407 Base-Backbone interact. energy: 0.005 local terms energy: -297.487963 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -64.785 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -85.679 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: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -915.910225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.910225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.910225 (E_RNA) where: Base-Base interactions energy: -639.789 where: short stacking energy: -266.174 Base-Backbone interact. energy: 0.140 local terms energy: -276.261210 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -73.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -894.331289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.331289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.331289 (E_RNA) where: Base-Base interactions energy: -635.165 where: short stacking energy: -265.208 Base-Backbone interact. energy: 2.126 local terms energy: -261.292195 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -60.788 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -77.419 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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -879.050812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.050812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.050812 (E_RNA) where: Base-Base interactions energy: -610.563 where: short stacking energy: -262.324 Base-Backbone interact. energy: -2.425 local terms energy: -266.062930 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -70.437 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: 302 Temperature: 1.200000 Total energy: -662.293396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.293396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.293396 (E_RNA) where: Base-Base interactions energy: -443.855 where: short stacking energy: -204.658 Base-Backbone interact. energy: -1.337 local terms energy: -217.101360 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -500.702866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.702866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.702866 (E_RNA) where: Base-Base interactions energy: -310.582 where: short stacking energy: -139.697 Base-Backbone interact. energy: -0.647 local terms energy: -189.474231 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -587.098500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.098500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.098500 (E_RNA) where: Base-Base interactions energy: -366.644 where: short stacking energy: -171.750 Base-Backbone interact. energy: 1.830 local terms energy: -222.285209 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -41.921 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: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -232.286206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.286206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.286206 (E_RNA) where: Base-Base interactions energy: -94.324 where: short stacking energy: -49.671 Base-Backbone interact. energy: 3.487 local terms energy: -141.448987 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: 13.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1020.167244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.167244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.167244 (E_RNA) where: Base-Base interactions energy: -707.774 where: short stacking energy: -302.314 Base-Backbone interact. energy: -0.526 local terms energy: -311.866973 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -65.617 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -86.953 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: 303 Temperature: 0.950000 Total energy: -1000.897399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.897399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.897399 (E_RNA) where: Base-Base interactions energy: -701.738 where: short stacking energy: -296.352 Base-Backbone interact. energy: -0.231 local terms energy: -298.928402 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -68.152 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -94.563 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: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -970.443979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.443979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.443979 (E_RNA) where: Base-Base interactions energy: -669.697 where: short stacking energy: -270.955 Base-Backbone interact. energy: -0.800 local terms energy: -299.946502 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -65.079 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -77.785 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: 303 Temperature: 1.050000 Total energy: -898.024792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.024792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.024792 (E_RNA) where: Base-Base interactions energy: -624.644 where: short stacking energy: -267.752 Base-Backbone interact. energy: -0.260 local terms energy: -273.121050 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -78.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -876.380225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.380225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.380225 (E_RNA) where: Base-Base interactions energy: -626.074 where: short stacking energy: -254.825 Base-Backbone interact. energy: 5.077 local terms energy: -255.383667 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -70.803 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: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -845.395490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.395490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.395490 (E_RNA) where: Base-Base interactions energy: -568.822 where: short stacking energy: -259.283 Base-Backbone interact. energy: 0.693 local terms energy: -277.266725 where: bonds (distance) C4'-P energy: -55.377 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -71.063 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: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -675.326791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.326791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.326791 (E_RNA) where: Base-Base interactions energy: -454.646 where: short stacking energy: -211.817 Base-Backbone interact. energy: -0.553 local terms energy: -220.126951 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -579.042480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.042480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.042480 (E_RNA) where: Base-Base interactions energy: -361.438 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.332 local terms energy: -217.272377 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -39.938 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: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -482.982372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.982372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.982372 (E_RNA) where: Base-Base interactions energy: -281.872 where: short stacking energy: -122.819 Base-Backbone interact. energy: -0.812 local terms energy: -200.298324 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -234.363437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.363437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.363437 (E_RNA) where: Base-Base interactions energy: -71.620 where: short stacking energy: -62.617 Base-Backbone interact. energy: 1.561 local terms energy: -164.304285 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: 14.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1025.656406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.656406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.656406 (E_RNA) where: Base-Base interactions energy: -709.032 where: short stacking energy: -300.880 Base-Backbone interact. energy: -1.708 local terms energy: -314.915607 where: bonds (distance) C4'-P energy: -61.302 bonds (distance) P-C4' energy: -63.270 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -49.148 tors. eta vs tors. theta energy: -83.445 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: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1019.988133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.988133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.988133 (E_RNA) where: Base-Base interactions energy: -710.736 where: short stacking energy: -298.607 Base-Backbone interact. energy: -0.840 local terms energy: -308.412238 where: bonds (distance) C4'-P energy: -62.570 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -90.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -964.478623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.478623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.478623 (E_RNA) where: Base-Base interactions energy: -677.859 where: short stacking energy: -274.746 Base-Backbone interact. energy: -0.587 local terms energy: -286.032631 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -60.623 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -84.552 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: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -892.026045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.026045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.026045 (E_RNA) where: Base-Base interactions energy: -624.133 where: short stacking energy: -275.507 Base-Backbone interact. energy: -0.688 local terms energy: -267.204627 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -74.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -858.685233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.685233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.685233 (E_RNA) where: Base-Base interactions energy: -582.878 where: short stacking energy: -277.276 Base-Backbone interact. energy: -0.603 local terms energy: -275.203939 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -66.197 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -77.869 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: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -849.304610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.304610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.304610 (E_RNA) where: Base-Base interactions energy: -594.483 where: short stacking energy: -244.014 Base-Backbone interact. energy: 0.512 local terms energy: -255.333040 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -64.914 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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -679.289928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.289928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.289928 (E_RNA) where: Base-Base interactions energy: -436.182 where: short stacking energy: -211.417 Base-Backbone interact. energy: -0.242 local terms energy: -242.866337 where: bonds (distance) C4'-P energy: -56.316 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -562.459447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.459447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.459447 (E_RNA) where: Base-Base interactions energy: -351.353 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.291 local terms energy: -210.815768 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -478.451781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.451781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.451781 (E_RNA) where: Base-Base interactions energy: -297.553 where: short stacking energy: -149.379 Base-Backbone interact. energy: 0.208 local terms energy: -181.107194 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -249.300935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.300935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.300935 (E_RNA) where: Base-Base interactions energy: -104.348 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.570 local terms energy: -144.382812 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1029.785449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.785449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.785449 (E_RNA) where: Base-Base interactions energy: -713.491 where: short stacking energy: -309.938 Base-Backbone interact. energy: -1.984 local terms energy: -314.309878 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -64.203 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -88.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1014.481981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.481981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.481981 (E_RNA) where: Base-Base interactions energy: -720.188 where: short stacking energy: -290.686 Base-Backbone interact. energy: 3.687 local terms energy: -297.981003 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -45.741 tors. eta vs tors. theta energy: -88.711 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -970.518258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.518258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.518258 (E_RNA) where: Base-Base interactions energy: -679.964 where: short stacking energy: -281.447 Base-Backbone interact. energy: -0.473 local terms energy: -290.081596 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -57.010 flat angles C4'-P-C4' energy: -56.824 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -88.326 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: 305 Temperature: 1.050000 Total energy: -895.884266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.884266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.884266 (E_RNA) where: Base-Base interactions energy: -624.300 where: short stacking energy: -259.868 Base-Backbone interact. energy: -0.590 local terms energy: -270.994409 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -73.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -856.217538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.217538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.217538 (E_RNA) where: Base-Base interactions energy: -588.713 where: short stacking energy: -247.906 Base-Backbone interact. energy: -0.563 local terms energy: -266.942172 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -60.322 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -75.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -831.600001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.600001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.600001 (E_RNA) where: Base-Base interactions energy: -569.209 where: short stacking energy: -246.938 Base-Backbone interact. energy: 4.247 local terms energy: -266.637374 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -72.081 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: 305 Temperature: 1.200000 Total energy: -680.764001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.764001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.764001 (E_RNA) where: Base-Base interactions energy: -444.969 where: short stacking energy: -201.735 Base-Backbone interact. energy: 2.753 local terms energy: -238.548376 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -54.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -586.843204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.843204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.843204 (E_RNA) where: Base-Base interactions energy: -363.396 where: short stacking energy: -170.764 Base-Backbone interact. energy: 4.691 local terms energy: -228.138468 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -490.713030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.713030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.713030 (E_RNA) where: Base-Base interactions energy: -295.624 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.955 local terms energy: -194.134168 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -241.862425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.862425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.862425 (E_RNA) where: Base-Base interactions energy: -94.722 where: short stacking energy: -59.035 Base-Backbone interact. energy: 2.365 local terms energy: -149.504830 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: 8.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1015.225024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.225024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.225024 (E_RNA) where: Base-Base interactions energy: -709.106 where: short stacking energy: -285.853 Base-Backbone interact. energy: -0.794 local terms energy: -305.324710 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -92.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1020.659898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.659898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.659898 (E_RNA) where: Base-Base interactions energy: -719.318 where: short stacking energy: -303.133 Base-Backbone interact. energy: -0.481 local terms energy: -300.860557 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -68.195 flat angles P-C4'-P energy: -47.150 tors. eta vs tors. theta energy: -88.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -986.505904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.505904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.505904 (E_RNA) where: Base-Base interactions energy: -685.400 where: short stacking energy: -283.357 Base-Backbone interact. energy: 0.149 local terms energy: -301.254586 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -67.327 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -90.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -893.825878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.825878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.825878 (E_RNA) where: Base-Base interactions energy: -637.909 where: short stacking energy: -263.279 Base-Backbone interact. energy: -0.666 local terms energy: -255.251016 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -68.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -874.504889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.504889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.504889 (E_RNA) where: Base-Base interactions energy: -618.455 where: short stacking energy: -259.027 Base-Backbone interact. energy: -0.215 local terms energy: -255.834429 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -821.981894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.981894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.981894 (E_RNA) where: Base-Base interactions energy: -563.217 where: short stacking energy: -254.550 Base-Backbone interact. energy: -0.949 local terms energy: -257.816108 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -65.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -638.020565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.020565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.020565 (E_RNA) where: Base-Base interactions energy: -396.058 where: short stacking energy: -182.303 Base-Backbone interact. energy: -0.404 local terms energy: -241.558030 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -647.889158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.889158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.889158 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -195.680 Base-Backbone interact. energy: -0.642 local terms energy: -219.467248 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -485.101908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.101908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.101908 (E_RNA) where: Base-Base interactions energy: -290.982 where: short stacking energy: -121.352 Base-Backbone interact. energy: -2.039 local terms energy: -192.080789 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -260.963718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.963718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.963718 (E_RNA) where: Base-Base interactions energy: -104.111 where: short stacking energy: -73.257 Base-Backbone interact. energy: -0.576 local terms energy: -156.276723 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: 3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1025.544218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.544218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.544218 (E_RNA) where: Base-Base interactions energy: -717.073 where: short stacking energy: -299.169 Base-Backbone interact. energy: -2.704 local terms energy: -305.766397 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -65.593 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -92.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -991.390799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.390799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.390799 (E_RNA) where: Base-Base interactions energy: -681.000 where: short stacking energy: -297.263 Base-Backbone interact. energy: -0.589 local terms energy: -309.802515 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -60.548 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -50.731 tors. eta vs tors. theta energy: -87.235 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -970.966408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.966408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.966408 (E_RNA) where: Base-Base interactions energy: -676.109 where: short stacking energy: -281.567 Base-Backbone interact. energy: -0.263 local terms energy: -294.594151 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -63.371 flat angles P-C4'-P energy: -47.906 tors. eta vs tors. theta energy: -81.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -899.927407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.927407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.927407 (E_RNA) where: Base-Base interactions energy: -630.594 where: short stacking energy: -256.384 Base-Backbone interact. energy: 0.306 local terms energy: -269.639309 where: bonds (distance) C4'-P energy: -54.046 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -68.938 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: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -908.591800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.591800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.591800 (E_RNA) where: Base-Base interactions energy: -627.252 where: short stacking energy: -270.398 Base-Backbone interact. energy: -0.274 local terms energy: -281.065852 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -76.537 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: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -831.377707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.377707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.377707 (E_RNA) where: Base-Base interactions energy: -564.419 where: short stacking energy: -242.986 Base-Backbone interact. energy: -1.345 local terms energy: -265.613816 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -69.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -631.742705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.742705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.742705 (E_RNA) where: Base-Base interactions energy: -406.473 where: short stacking energy: -186.305 Base-Backbone interact. energy: -1.212 local terms energy: -224.057237 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -687.369604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.369604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.369604 (E_RNA) where: Base-Base interactions energy: -472.690 where: short stacking energy: -219.129 Base-Backbone interact. energy: -1.989 local terms energy: -212.690103 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -55.177 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: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -514.049359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.049359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.049359 (E_RNA) where: Base-Base interactions energy: -314.335 where: short stacking energy: -142.317 Base-Backbone interact. energy: -0.379 local terms energy: -199.335183 where: bonds (distance) C4'-P energy: -54.764 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -26.185 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: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -249.350619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.350619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.350619 (E_RNA) where: Base-Base interactions energy: -95.570 where: short stacking energy: -73.388 Base-Backbone interact. energy: -1.507 local terms energy: -152.272939 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -21.169 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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1021.998766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.998766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.998766 (E_RNA) where: Base-Base interactions energy: -726.688 where: short stacking energy: -305.184 Base-Backbone interact. energy: 0.401 local terms energy: -295.710886 where: bonds (distance) C4'-P energy: -56.425 bonds (distance) P-C4' energy: -56.807 flat angles C4'-P-C4' energy: -59.208 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -91.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -994.572809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.572809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.572809 (E_RNA) where: Base-Base interactions energy: -696.615 where: short stacking energy: -295.893 Base-Backbone interact. energy: -0.549 local terms energy: -297.408736 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -64.940 flat angles P-C4'-P energy: -45.840 tors. eta vs tors. theta energy: -84.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -960.771424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.771424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.771424 (E_RNA) where: Base-Base interactions energy: -684.008 where: short stacking energy: -276.293 Base-Backbone interact. energy: -2.548 local terms energy: -274.215635 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -58.758 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -81.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -916.956774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.956774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.956774 (E_RNA) where: Base-Base interactions energy: -637.643 where: short stacking energy: -271.192 Base-Backbone interact. energy: 2.610 local terms energy: -281.924240 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -70.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -888.835856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.835856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.835856 (E_RNA) where: Base-Base interactions energy: -622.998 where: short stacking energy: -262.835 Base-Backbone interact. energy: -0.825 local terms energy: -265.013432 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -77.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -820.410537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.410537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.410537 (E_RNA) where: Base-Base interactions energy: -560.683 where: short stacking energy: -242.204 Base-Backbone interact. energy: -1.794 local terms energy: -257.933051 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -68.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -663.978578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.978578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.978578 (E_RNA) where: Base-Base interactions energy: -432.252 where: short stacking energy: -205.430 Base-Backbone interact. energy: 0.189 local terms energy: -231.915884 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -585.233202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.233202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.233202 (E_RNA) where: Base-Base interactions energy: -382.436 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.519 local terms energy: -202.277961 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -521.385281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.385281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.385281 (E_RNA) where: Base-Base interactions energy: -327.593 where: short stacking energy: -156.413 Base-Backbone interact. energy: 5.145 local terms energy: -198.938192 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -40.333 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: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -239.438595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.438595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.438595 (E_RNA) where: Base-Base interactions energy: -81.996 where: short stacking energy: -74.191 Base-Backbone interact. energy: -0.829 local terms energy: -156.613168 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1033.628826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.628826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.628826 (E_RNA) where: Base-Base interactions energy: -722.809 where: short stacking energy: -284.810 Base-Backbone interact. energy: -1.107 local terms energy: -309.713411 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -62.911 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -86.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1026.082824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.082824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.082824 (E_RNA) where: Base-Base interactions energy: -712.306 where: short stacking energy: -298.309 Base-Backbone interact. energy: -0.933 local terms energy: -312.843818 where: bonds (distance) C4'-P energy: -63.175 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -65.987 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -86.619 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: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -968.714031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.714031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.714031 (E_RNA) where: Base-Base interactions energy: -692.780 where: short stacking energy: -275.339 Base-Backbone interact. energy: -0.582 local terms energy: -275.352099 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -78.638 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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -914.328150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.328150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.328150 (E_RNA) where: Base-Base interactions energy: -640.188 where: short stacking energy: -254.432 Base-Backbone interact. energy: -0.553 local terms energy: -273.586892 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -79.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -880.828874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.828874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.828874 (E_RNA) where: Base-Base interactions energy: -614.535 where: short stacking energy: -251.565 Base-Backbone interact. energy: 7.686 local terms energy: -273.980215 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -60.930 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -71.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -814.168538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.168538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.168538 (E_RNA) where: Base-Base interactions energy: -569.485 where: short stacking energy: -259.120 Base-Backbone interact. energy: 0.267 local terms energy: -244.950515 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -61.589 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -57.922 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: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -687.464068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.464068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.464068 (E_RNA) where: Base-Base interactions energy: -467.926 where: short stacking energy: -220.805 Base-Backbone interact. energy: 0.842 local terms energy: -220.380569 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -54.341 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: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -491.541000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.541000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.541000 (E_RNA) where: Base-Base interactions energy: -296.169 where: short stacking energy: -132.245 Base-Backbone interact. energy: -1.715 local terms energy: -193.657376 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -522.948711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.948711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.948711 (E_RNA) where: Base-Base interactions energy: -344.921 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.589 local terms energy: -177.439060 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -235.802519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.802519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.802519 (E_RNA) where: Base-Base interactions energy: -78.155 where: short stacking energy: -61.837 Base-Backbone interact. energy: -0.522 local terms energy: -157.125506 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: 1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1019.112205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.112205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.112205 (E_RNA) where: Base-Base interactions energy: -722.308 where: short stacking energy: -293.025 Base-Backbone interact. energy: -0.170 local terms energy: -296.634577 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -63.798 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -89.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1017.060198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.060198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.060198 (E_RNA) where: Base-Base interactions energy: -702.821 where: short stacking energy: -301.606 Base-Backbone interact. energy: -1.511 local terms energy: -312.728316 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -44.802 tors. eta vs tors. theta energy: -91.263 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: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -971.966513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.966513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.966513 (E_RNA) where: Base-Base interactions energy: -678.844 where: short stacking energy: -289.783 Base-Backbone interact. energy: -0.810 local terms energy: -292.312761 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -57.489 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -80.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -918.493540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.493540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.493540 (E_RNA) where: Base-Base interactions energy: -631.637 where: short stacking energy: -256.983 Base-Backbone interact. energy: 1.243 local terms energy: -288.099844 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -56.205 flat angles C4'-P-C4' energy: -64.148 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -75.182 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: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -865.186317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.186317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.186317 (E_RNA) where: Base-Base interactions energy: -619.408 where: short stacking energy: -255.288 Base-Backbone interact. energy: 2.016 local terms energy: -247.794251 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -63.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -796.741710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.741710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.741710 (E_RNA) where: Base-Base interactions energy: -555.157 where: short stacking energy: -224.153 Base-Backbone interact. energy: 0.249 local terms energy: -241.834096 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -56.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -653.124914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.124914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.124914 (E_RNA) where: Base-Base interactions energy: -409.866 where: short stacking energy: -185.262 Base-Backbone interact. energy: -0.423 local terms energy: -242.835653 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -497.551021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.551021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.551021 (E_RNA) where: Base-Base interactions energy: -302.342 where: short stacking energy: -145.189 Base-Backbone interact. energy: -2.035 local terms energy: -193.174174 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -558.956182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.956182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.956182 (E_RNA) where: Base-Base interactions energy: -355.643 where: short stacking energy: -183.300 Base-Backbone interact. energy: -0.899 local terms energy: -202.413434 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -244.130740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.130740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.130740 (E_RNA) where: Base-Base interactions energy: -93.113 where: short stacking energy: -76.873 Base-Backbone interact. energy: 1.330 local terms energy: -152.347534 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -55.451 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -0.229 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: 311 Temperature: 0.900000 Total energy: -1017.529831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.529831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.529831 (E_RNA) where: Base-Base interactions energy: -714.992 where: short stacking energy: -300.962 Base-Backbone interact. energy: -0.322 local terms energy: -302.215630 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -90.044 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -976.424568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.424568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.424568 (E_RNA) where: Base-Base interactions energy: -686.951 where: short stacking energy: -289.662 Base-Backbone interact. energy: -0.380 local terms energy: -289.093758 where: bonds (distance) C4'-P energy: -59.324 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -82.812 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: 311 Temperature: 1.000000 Total energy: -988.432560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.432560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.432560 (E_RNA) where: Base-Base interactions energy: -692.739 where: short stacking energy: -305.238 Base-Backbone interact. energy: 1.219 local terms energy: -296.911721 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -58.571 flat angles C4'-P-C4' energy: -63.489 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -87.157 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -918.366021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.366021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.366021 (E_RNA) where: Base-Base interactions energy: -642.608 where: short stacking energy: -270.416 Base-Backbone interact. energy: -0.637 local terms energy: -275.121466 where: bonds (distance) C4'-P energy: -55.401 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -65.534 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -73.707 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -902.508603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.508603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.508603 (E_RNA) where: Base-Base interactions energy: -625.066 where: short stacking energy: -256.491 Base-Backbone interact. energy: -0.437 local terms energy: -277.005493 where: bonds (distance) C4'-P energy: -57.353 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -57.338 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -76.167 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: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -791.202164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.202164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.202164 (E_RNA) where: Base-Base interactions energy: -532.448 where: short stacking energy: -231.106 Base-Backbone interact. energy: -1.103 local terms energy: -257.650615 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -53.898 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -695.462923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.462923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.462923 (E_RNA) where: Base-Base interactions energy: -452.840 where: short stacking energy: -201.119 Base-Backbone interact. energy: -2.713 local terms energy: -239.910173 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -42.904 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -534.480278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.480278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.480278 (E_RNA) where: Base-Base interactions energy: -336.416 where: short stacking energy: -157.787 Base-Backbone interact. energy: -1.309 local terms energy: -196.755850 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -471.655323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.655323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.655323 (E_RNA) where: Base-Base interactions energy: -280.395 where: short stacking energy: -133.329 Base-Backbone interact. energy: 0.688 local terms energy: -191.947878 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -12.851 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: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -243.544917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.544917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.544917 (E_RNA) where: Base-Base interactions energy: -103.113 where: short stacking energy: -79.448 Base-Backbone interact. energy: -1.001 local terms energy: -139.430727 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: 10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1041.140310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.140310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.140310 (E_RNA) where: Base-Base interactions energy: -737.285 where: short stacking energy: -317.236 Base-Backbone interact. energy: -0.829 local terms energy: -303.027124 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -60.435 flat angles C4'-P-C4' energy: -68.897 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -95.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -983.614765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.614765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.614765 (E_RNA) where: Base-Base interactions energy: -699.920 where: short stacking energy: -293.525 Base-Backbone interact. energy: -1.092 local terms energy: -282.603232 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -78.317 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: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -991.378849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.378849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.378849 (E_RNA) where: Base-Base interactions energy: -691.389 where: short stacking energy: -295.008 Base-Backbone interact. energy: -1.499 local terms energy: -298.491135 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -92.444 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: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -913.115678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.115678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.115678 (E_RNA) where: Base-Base interactions energy: -645.055 where: short stacking energy: -257.699 Base-Backbone interact. energy: 0.098 local terms energy: -268.158146 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -61.192 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -69.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -890.231689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.231689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.231689 (E_RNA) where: Base-Base interactions energy: -623.826 where: short stacking energy: -248.983 Base-Backbone interact. energy: -0.862 local terms energy: -265.543482 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -80.464 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: 312 Temperature: 1.150000 Total energy: -783.848395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.848395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.848395 (E_RNA) where: Base-Base interactions energy: -538.093 where: short stacking energy: -238.368 Base-Backbone interact. energy: 1.645 local terms energy: -247.400363 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -567.943963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.943963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.943963 (E_RNA) where: Base-Base interactions energy: -364.109 where: short stacking energy: -177.406 Base-Backbone interact. energy: -2.456 local terms energy: -201.378755 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -666.796417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.796417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.796417 (E_RNA) where: Base-Base interactions energy: -448.312 where: short stacking energy: -205.187 Base-Backbone interact. energy: 0.219 local terms energy: -218.703612 where: bonds (distance) C4'-P energy: -56.249 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -510.088757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.088757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.088757 (E_RNA) where: Base-Base interactions energy: -297.899 where: short stacking energy: -150.896 Base-Backbone interact. energy: -0.729 local terms energy: -211.461104 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -35.609 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: 312 Temperature: 1.350000 Total energy: -244.025609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.025609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.025609 (E_RNA) where: Base-Base interactions energy: -89.837 where: short stacking energy: -64.107 Base-Backbone interact. energy: -1.762 local terms energy: -152.426325 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -0.277 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: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1027.143743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.143743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.143743 (E_RNA) where: Base-Base interactions energy: -717.487 where: short stacking energy: -290.731 Base-Backbone interact. energy: 0.881 local terms energy: -310.538170 where: bonds (distance) C4'-P energy: -59.281 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -63.060 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -94.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -996.605605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.605605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.605605 (E_RNA) where: Base-Base interactions energy: -705.241 where: short stacking energy: -282.740 Base-Backbone interact. energy: -2.110 local terms energy: -289.255450 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -62.158 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -83.317 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: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -998.644750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.644750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.644750 (E_RNA) where: Base-Base interactions energy: -689.940 where: short stacking energy: -303.016 Base-Backbone interact. energy: -0.599 local terms energy: -308.105511 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -67.828 flat angles P-C4'-P energy: -49.030 tors. eta vs tors. theta energy: -87.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -915.537573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.537573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.537573 (E_RNA) where: Base-Base interactions energy: -634.037 where: short stacking energy: -265.638 Base-Backbone interact. energy: -0.053 local terms energy: -281.447576 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -78.424 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -882.059397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.059397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.059397 (E_RNA) where: Base-Base interactions energy: -613.106 where: short stacking energy: -252.344 Base-Backbone interact. energy: -1.052 local terms energy: -267.901337 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -60.497 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -74.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -842.339471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.339471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.339471 (E_RNA) where: Base-Base interactions energy: -587.099 where: short stacking energy: -244.096 Base-Backbone interact. energy: -1.574 local terms energy: -253.665755 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -63.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -590.842893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.842893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.842893 (E_RNA) where: Base-Base interactions energy: -368.968 where: short stacking energy: -171.879 Base-Backbone interact. energy: 0.136 local terms energy: -222.010096 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -656.114697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.114697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.114697 (E_RNA) where: Base-Base interactions energy: -437.099 where: short stacking energy: -186.827 Base-Backbone interact. energy: -0.023 local terms energy: -218.991801 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -40.427 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: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -518.656010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.656010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.656010 (E_RNA) where: Base-Base interactions energy: -348.181 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.111 local terms energy: -170.364570 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -262.745839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.745839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.745839 (E_RNA) where: Base-Base interactions energy: -114.316 where: short stacking energy: -80.692 Base-Backbone interact. energy: -0.426 local terms energy: -148.004375 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1023.961331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.961331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.961331 (E_RNA) where: Base-Base interactions energy: -711.467 where: short stacking energy: -290.927 Base-Backbone interact. energy: -0.942 local terms energy: -311.552546 where: bonds (distance) C4'-P energy: -65.158 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -89.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1007.302815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.302815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.302815 (E_RNA) where: Base-Base interactions energy: -698.290 where: short stacking energy: -278.381 Base-Backbone interact. energy: -0.055 local terms energy: -308.957631 where: bonds (distance) C4'-P energy: -62.268 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -88.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1006.063645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.063645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.063645 (E_RNA) where: Base-Base interactions energy: -692.345 where: short stacking energy: -309.674 Base-Backbone interact. energy: -0.632 local terms energy: -313.086386 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -59.284 flat angles C4'-P-C4' energy: -64.859 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -94.222 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -924.023429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.023429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.023429 (E_RNA) where: Base-Base interactions energy: -652.893 where: short stacking energy: -263.865 Base-Backbone interact. energy: -0.199 local terms energy: -270.931757 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -60.627 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -70.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -867.893736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.893736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.893736 (E_RNA) where: Base-Base interactions energy: -616.961 where: short stacking energy: -246.605 Base-Backbone interact. energy: 0.708 local terms energy: -251.641348 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -65.621 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: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -845.490838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.490838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.490838 (E_RNA) where: Base-Base interactions energy: -576.822 where: short stacking energy: -243.433 Base-Backbone interact. energy: 1.929 local terms energy: -270.597435 where: bonds (distance) C4'-P energy: -55.829 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -65.151 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: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -682.938039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.938039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.938039 (E_RNA) where: Base-Base interactions energy: -458.917 where: short stacking energy: -215.088 Base-Backbone interact. energy: -5.671 local terms energy: -218.350200 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -588.645142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.645142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.645142 (E_RNA) where: Base-Base interactions energy: -357.308 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.517 local terms energy: -230.820344 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -45.636 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: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -504.477918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.477918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.477918 (E_RNA) where: Base-Base interactions energy: -310.904 where: short stacking energy: -148.736 Base-Backbone interact. energy: 1.701 local terms energy: -195.274685 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -244.713831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.713831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.713831 (E_RNA) where: Base-Base interactions energy: -99.861 where: short stacking energy: -73.725 Base-Backbone interact. energy: -0.318 local terms energy: -144.534779 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: 3.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1041.684574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.684574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.684574 (E_RNA) where: Base-Base interactions energy: -730.403 where: short stacking energy: -299.302 Base-Backbone interact. energy: -3.353 local terms energy: -307.928670 where: bonds (distance) C4'-P energy: -64.432 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -60.209 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -94.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -994.068684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.068684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.068684 (E_RNA) where: Base-Base interactions energy: -702.078 where: short stacking energy: -290.944 Base-Backbone interact. energy: -0.886 local terms energy: -291.105054 where: bonds (distance) C4'-P energy: -54.671 bonds (distance) P-C4' energy: -57.730 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -40.954 tors. eta vs tors. theta energy: -80.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -992.006758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.006758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.006758 (E_RNA) where: Base-Base interactions energy: -686.788 where: short stacking energy: -291.922 Base-Backbone interact. energy: -2.221 local terms energy: -302.997233 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -59.997 flat angles P-C4'-P energy: -49.182 tors. eta vs tors. theta energy: -86.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -920.967690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.967690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.967690 (E_RNA) where: Base-Base interactions energy: -664.822 where: short stacking energy: -277.565 Base-Backbone interact. energy: 0.051 local terms energy: -256.196071 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -74.509 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: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -871.222407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.222407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.222407 (E_RNA) where: Base-Base interactions energy: -599.155 where: short stacking energy: -250.023 Base-Backbone interact. energy: -0.909 local terms energy: -271.158873 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -72.722 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: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -806.627386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.627386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.627386 (E_RNA) where: Base-Base interactions energy: -552.882 where: short stacking energy: -254.617 Base-Backbone interact. energy: -0.816 local terms energy: -252.929594 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -58.367 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -69.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -666.993079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.993079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.993079 (E_RNA) where: Base-Base interactions energy: -429.676 where: short stacking energy: -198.403 Base-Backbone interact. energy: -0.920 local terms energy: -236.396932 where: bonds (distance) C4'-P energy: -56.823 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -57.405 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: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -579.020293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.020293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.020293 (E_RNA) where: Base-Base interactions energy: -364.342 where: short stacking energy: -175.870 Base-Backbone interact. energy: 0.454 local terms energy: -215.131390 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -44.819 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -490.361031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.361031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.361031 (E_RNA) where: Base-Base interactions energy: -290.721 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.858 local terms energy: -198.781555 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -20.098 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: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -254.964458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.964458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.964458 (E_RNA) where: Base-Base interactions energy: -100.585 where: short stacking energy: -87.297 Base-Backbone interact. energy: -1.196 local terms energy: -153.183856 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1038.046802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.046802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.046802 (E_RNA) where: Base-Base interactions energy: -742.429 where: short stacking energy: -303.941 Base-Backbone interact. energy: -1.044 local terms energy: -294.573923 where: bonds (distance) C4'-P energy: -57.824 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -91.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -986.152354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.152354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.152354 (E_RNA) where: Base-Base interactions energy: -689.736 where: short stacking energy: -269.341 Base-Backbone interact. energy: -1.309 local terms energy: -295.107518 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -63.677 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -85.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -988.425506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.425506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.425506 (E_RNA) where: Base-Base interactions energy: -693.892 where: short stacking energy: -305.751 Base-Backbone interact. energy: -2.864 local terms energy: -291.669140 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -90.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -919.848542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.848542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.848542 (E_RNA) where: Base-Base interactions energy: -664.363 where: short stacking energy: -275.062 Base-Backbone interact. energy: -1.519 local terms energy: -253.967185 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -890.966304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.966304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.966304 (E_RNA) where: Base-Base interactions energy: -624.986 where: short stacking energy: -255.085 Base-Backbone interact. energy: -0.298 local terms energy: -265.682292 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -67.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -815.224729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.224729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.224729 (E_RNA) where: Base-Base interactions energy: -560.616 where: short stacking energy: -238.773 Base-Backbone interact. energy: -0.681 local terms energy: -253.927957 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -63.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -680.498377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.498377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.498377 (E_RNA) where: Base-Base interactions energy: -467.828 where: short stacking energy: -205.027 Base-Backbone interact. energy: -1.144 local terms energy: -211.526290 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -586.587317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.587317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.587317 (E_RNA) where: Base-Base interactions energy: -380.781 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.368 local terms energy: -205.438693 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -561.856103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.856103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.856103 (E_RNA) where: Base-Base interactions energy: -346.935 where: short stacking energy: -156.058 Base-Backbone interact. energy: 1.133 local terms energy: -216.053704 where: bonds (distance) C4'-P energy: -56.341 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -258.375547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.375547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.375547 (E_RNA) where: Base-Base interactions energy: -89.561 where: short stacking energy: -62.778 Base-Backbone interact. energy: -2.934 local terms energy: -165.879632 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1043.335557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.335557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.335557 (E_RNA) where: Base-Base interactions energy: -733.253 where: short stacking energy: -299.383 Base-Backbone interact. energy: -1.555 local terms energy: -308.527755 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -66.012 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -97.531 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: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -974.898838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.898838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.898838 (E_RNA) where: Base-Base interactions energy: -683.671 where: short stacking energy: -266.801 Base-Backbone interact. energy: -1.085 local terms energy: -290.142434 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -77.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -976.357542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.357542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.357542 (E_RNA) where: Base-Base interactions energy: -679.725 where: short stacking energy: -289.494 Base-Backbone interact. energy: -1.435 local terms energy: -295.197833 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -93.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -926.659426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.659426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.659426 (E_RNA) where: Base-Base interactions energy: -653.966 where: short stacking energy: -273.718 Base-Backbone interact. energy: 0.131 local terms energy: -272.824913 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -79.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -884.930924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.930924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.930924 (E_RNA) where: Base-Base interactions energy: -613.806 where: short stacking energy: -251.273 Base-Backbone interact. energy: -1.760 local terms energy: -269.364050 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -73.717 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -824.060340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.060340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.060340 (E_RNA) where: Base-Base interactions energy: -566.754 where: short stacking energy: -248.274 Base-Backbone interact. energy: -1.055 local terms energy: -256.251398 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -58.099 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -68.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -690.887088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.887088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.887088 (E_RNA) where: Base-Base interactions energy: -451.988 where: short stacking energy: -219.707 Base-Backbone interact. energy: -1.370 local terms energy: -237.529270 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -58.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -578.517406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.517406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.517406 (E_RNA) where: Base-Base interactions energy: -348.088 where: short stacking energy: -172.970 Base-Backbone interact. energy: -1.646 local terms energy: -228.782729 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -518.311730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.311730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.311730 (E_RNA) where: Base-Base interactions energy: -345.769 where: short stacking energy: -157.152 Base-Backbone interact. energy: -1.576 local terms energy: -170.967316 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -250.662539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.662539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.662539 (E_RNA) where: Base-Base interactions energy: -100.304 where: short stacking energy: -75.284 Base-Backbone interact. energy: 0.191 local terms energy: -150.549466 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: 1.208 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: 318 Temperature: 0.900000 Total energy: -1045.211139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.211139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.211139 (E_RNA) where: Base-Base interactions energy: -728.755 where: short stacking energy: -303.188 Base-Backbone interact. energy: -0.208 local terms energy: -316.248699 where: bonds (distance) C4'-P energy: -57.417 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -65.486 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -94.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1002.998333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.998333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.998333 (E_RNA) where: Base-Base interactions energy: -711.071 where: short stacking energy: -277.412 Base-Backbone interact. energy: -0.325 local terms energy: -291.602051 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -81.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -979.128611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.128611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.128611 (E_RNA) where: Base-Base interactions energy: -681.917 where: short stacking energy: -287.866 Base-Backbone interact. energy: -1.754 local terms energy: -295.457292 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -89.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -907.294984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.294984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.294984 (E_RNA) where: Base-Base interactions energy: -633.072 where: short stacking energy: -268.903 Base-Backbone interact. energy: 0.916 local terms energy: -275.139047 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -66.825 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -74.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -885.057990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.057990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.057990 (E_RNA) where: Base-Base interactions energy: -623.473 where: short stacking energy: -246.117 Base-Backbone interact. energy: -0.545 local terms energy: -261.039997 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -75.760 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -825.750665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.750665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.750665 (E_RNA) where: Base-Base interactions energy: -562.053 where: short stacking energy: -246.217 Base-Backbone interact. energy: 1.264 local terms energy: -264.960779 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -68.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -663.723638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.723638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.723638 (E_RNA) where: Base-Base interactions energy: -437.378 where: short stacking energy: -196.654 Base-Backbone interact. energy: 1.114 local terms energy: -227.459920 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -574.006798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.006798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.006798 (E_RNA) where: Base-Base interactions energy: -350.644 where: short stacking energy: -163.495 Base-Backbone interact. energy: -4.310 local terms energy: -219.053289 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -527.501217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.501217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.501217 (E_RNA) where: Base-Base interactions energy: -329.197 where: short stacking energy: -128.493 Base-Backbone interact. energy: 2.218 local terms energy: -200.522195 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -252.374614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.374614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.374614 (E_RNA) where: Base-Base interactions energy: -97.925 where: short stacking energy: -77.205 Base-Backbone interact. energy: -0.330 local terms energy: -154.120093 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: 3.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1036.963740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.963740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.963740 (E_RNA) where: Base-Base interactions energy: -718.509 where: short stacking energy: -304.246 Base-Backbone interact. energy: -0.922 local terms energy: -317.532174 where: bonds (distance) C4'-P energy: -60.598 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -66.388 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -94.288 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: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -987.035971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.035971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.035971 (E_RNA) where: Base-Base interactions energy: -686.492 where: short stacking energy: -289.326 Base-Backbone interact. energy: -0.481 local terms energy: -300.062961 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -88.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -989.465807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.465807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.465807 (E_RNA) where: Base-Base interactions energy: -702.923 where: short stacking energy: -269.350 Base-Backbone interact. energy: -1.966 local terms energy: -284.576444 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -62.229 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -82.759 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: 319 Temperature: 1.050000 Total energy: -931.899481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.899481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.899481 (E_RNA) where: Base-Base interactions energy: -646.759 where: short stacking energy: -261.651 Base-Backbone interact. energy: -1.829 local terms energy: -283.311474 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -77.643 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: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -860.077815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.077815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.077815 (E_RNA) where: Base-Base interactions energy: -612.309 where: short stacking energy: -257.839 Base-Backbone interact. energy: 3.528 local terms energy: -251.295960 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -68.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -805.884400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.884400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.884400 (E_RNA) where: Base-Base interactions energy: -557.801 where: short stacking energy: -240.416 Base-Backbone interact. energy: -0.691 local terms energy: -247.392430 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -64.412 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: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -648.816742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.816742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.816742 (E_RNA) where: Base-Base interactions energy: -434.567 where: short stacking energy: -210.829 Base-Backbone interact. energy: -1.376 local terms energy: -212.874063 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -52.743 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: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -640.487756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.487756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.487756 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -192.929 Base-Backbone interact. energy: 0.060 local terms energy: -202.485263 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -36.378 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: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -553.135516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.135516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.135516 (E_RNA) where: Base-Base interactions energy: -334.203 where: short stacking energy: -164.921 Base-Backbone interact. energy: 2.018 local terms energy: -220.950410 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -42.771 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: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -317.589570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.589570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.589570 (E_RNA) where: Base-Base interactions energy: -156.110 where: short stacking energy: -87.850 Base-Backbone interact. energy: 1.778 local terms energy: -163.258134 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: 2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1040.227268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.227268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.227268 (E_RNA) where: Base-Base interactions energy: -723.028 where: short stacking energy: -300.442 Base-Backbone interact. energy: -0.207 local terms energy: -316.992908 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -63.216 flat angles C4'-P-C4' energy: -65.555 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -94.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1003.687668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.687668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.687668 (E_RNA) where: Base-Base interactions energy: -702.733 where: short stacking energy: -297.644 Base-Backbone interact. energy: -1.975 local terms energy: -298.979130 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -92.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -984.828135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.828135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.828135 (E_RNA) where: Base-Base interactions energy: -708.018 where: short stacking energy: -290.142 Base-Backbone interact. energy: 0.370 local terms energy: -277.180064 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -85.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -911.220077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.220077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.220077 (E_RNA) where: Base-Base interactions energy: -634.754 where: short stacking energy: -266.173 Base-Backbone interact. energy: -2.746 local terms energy: -273.720990 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -70.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -871.299717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.299717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.299717 (E_RNA) where: Base-Base interactions energy: -628.974 where: short stacking energy: -261.951 Base-Backbone interact. energy: -0.457 local terms energy: -241.869125 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -56.099 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -67.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -829.975490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.975490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.975490 (E_RNA) where: Base-Base interactions energy: -578.676 where: short stacking energy: -228.032 Base-Backbone interact. energy: -2.000 local terms energy: -249.299335 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -56.847 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -644.887864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.887864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.887864 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -178.948 Base-Backbone interact. energy: -0.239 local terms energy: -214.382818 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -640.806335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.806335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.806335 (E_RNA) where: Base-Base interactions energy: -419.005 where: short stacking energy: -193.372 Base-Backbone interact. energy: -0.666 local terms energy: -221.134613 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -535.465560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.465560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.465560 (E_RNA) where: Base-Base interactions energy: -330.600 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.682 local terms energy: -204.183044 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -288.337381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.337381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.337381 (E_RNA) where: Base-Base interactions energy: -128.070 where: short stacking energy: -82.798 Base-Backbone interact. energy: -0.459 local terms energy: -159.807978 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1038.144249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.144249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.144249 (E_RNA) where: Base-Base interactions energy: -715.668 where: short stacking energy: -298.189 Base-Backbone interact. energy: -1.471 local terms energy: -321.005138 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -70.032 flat angles P-C4'-P energy: -49.782 tors. eta vs tors. theta energy: -91.847 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1012.864725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.864725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.864725 (E_RNA) where: Base-Base interactions energy: -697.050 where: short stacking energy: -298.288 Base-Backbone interact. energy: -0.929 local terms energy: -314.886164 where: bonds (distance) C4'-P energy: -56.531 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -62.359 flat angles P-C4'-P energy: -47.450 tors. eta vs tors. theta energy: -95.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -966.730408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.730408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.730408 (E_RNA) where: Base-Base interactions energy: -678.009 where: short stacking energy: -283.299 Base-Backbone interact. energy: 1.041 local terms energy: -289.762509 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -81.344 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: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -918.616778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.616778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.616778 (E_RNA) where: Base-Base interactions energy: -632.287 where: short stacking energy: -256.925 Base-Backbone interact. energy: -0.657 local terms energy: -285.673665 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -49.335 tors. eta vs tors. theta energy: -80.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -900.583432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.583432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.583432 (E_RNA) where: Base-Base interactions energy: -630.041 where: short stacking energy: -256.473 Base-Backbone interact. energy: -0.555 local terms energy: -269.987659 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -62.852 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -69.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -811.769767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.769767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.769767 (E_RNA) where: Base-Base interactions energy: -570.761 where: short stacking energy: -227.956 Base-Backbone interact. energy: -2.111 local terms energy: -238.897269 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -59.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -662.610343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.610343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.610343 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -204.676 Base-Backbone interact. energy: -1.338 local terms energy: -227.677947 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -660.966905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.966905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.966905 (E_RNA) where: Base-Base interactions energy: -426.344 where: short stacking energy: -196.326 Base-Backbone interact. energy: -4.168 local terms energy: -230.455496 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -565.020695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.020695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.020695 (E_RNA) where: Base-Base interactions energy: -373.655 where: short stacking energy: -182.173 Base-Backbone interact. energy: -0.150 local terms energy: -191.215210 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -39.271 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: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -287.756766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.756766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.756766 (E_RNA) where: Base-Base interactions energy: -129.518 where: short stacking energy: -89.429 Base-Backbone interact. energy: 0.319 local terms energy: -158.558719 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: 1.349 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: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1044.786179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.786179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.786179 (E_RNA) where: Base-Base interactions energy: -719.083 where: short stacking energy: -292.772 Base-Backbone interact. energy: -1.810 local terms energy: -323.892950 where: bonds (distance) C4'-P energy: -56.717 bonds (distance) P-C4' energy: -64.707 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -44.585 tors. eta vs tors. theta energy: -94.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1025.139469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.139469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.139469 (E_RNA) where: Base-Base interactions energy: -717.622 where: short stacking energy: -323.517 Base-Backbone interact. energy: -0.414 local terms energy: -307.102998 where: bonds (distance) C4'-P energy: -59.397 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -95.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -946.640034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.640034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.640034 (E_RNA) where: Base-Base interactions energy: -650.916 where: short stacking energy: -259.667 Base-Backbone interact. energy: 0.035 local terms energy: -295.759077 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -82.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -963.124467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.124467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.124467 (E_RNA) where: Base-Base interactions energy: -675.890 where: short stacking energy: -270.426 Base-Backbone interact. energy: -0.969 local terms energy: -286.265385 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -61.755 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -80.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -824.631124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.631124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.631124 (E_RNA) where: Base-Base interactions energy: -566.196 where: short stacking energy: -238.454 Base-Backbone interact. energy: -0.673 local terms energy: -257.762220 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -68.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -847.286549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.286549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.286549 (E_RNA) where: Base-Base interactions energy: -578.064 where: short stacking energy: -226.013 Base-Backbone interact. energy: 1.615 local terms energy: -270.837719 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -684.779375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.779375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.779375 (E_RNA) where: Base-Base interactions energy: -449.874 where: short stacking energy: -202.663 Base-Backbone interact. energy: 1.442 local terms energy: -236.347041 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -62.814 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -649.385984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.385984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.385984 (E_RNA) where: Base-Base interactions energy: -423.038 where: short stacking energy: -186.246 Base-Backbone interact. energy: -1.096 local terms energy: -225.252026 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -46.957 tors. eta vs tors. theta energy: -36.658 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: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -548.181646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.181646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.181646 (E_RNA) where: Base-Base interactions energy: -354.009 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.761 local terms energy: -193.412275 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -27.636 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: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -302.176135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.176135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.176135 (E_RNA) where: Base-Base interactions energy: -142.926 where: short stacking energy: -70.561 Base-Backbone interact. energy: -0.399 local terms energy: -158.851099 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: 0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1035.602382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.602382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.602382 (E_RNA) where: Base-Base interactions energy: -720.762 where: short stacking energy: -290.776 Base-Backbone interact. energy: -0.882 local terms energy: -313.958433 where: bonds (distance) C4'-P energy: -61.647 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -49.680 tors. eta vs tors. theta energy: -90.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1014.080291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.080291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.080291 (E_RNA) where: Base-Base interactions energy: -699.482 where: short stacking energy: -295.948 Base-Backbone interact. energy: -1.725 local terms energy: -312.872923 where: bonds (distance) C4'-P energy: -56.898 bonds (distance) P-C4' energy: -57.640 flat angles C4'-P-C4' energy: -63.419 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -88.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -938.369489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.369489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.369489 (E_RNA) where: Base-Base interactions energy: -638.395 where: short stacking energy: -271.564 Base-Backbone interact. energy: -0.610 local terms energy: -299.364401 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -59.833 flat angles C4'-P-C4' energy: -63.572 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -80.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -972.699384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.699384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.699384 (E_RNA) where: Base-Base interactions energy: -686.077 where: short stacking energy: -275.689 Base-Backbone interact. energy: -1.410 local terms energy: -285.212951 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -75.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -846.397510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.397510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.397510 (E_RNA) where: Base-Base interactions energy: -593.819 where: short stacking energy: -254.545 Base-Backbone interact. energy: -0.587 local terms energy: -251.991869 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -66.107 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: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -871.877361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.877361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.877361 (E_RNA) where: Base-Base interactions energy: -618.431 where: short stacking energy: -254.005 Base-Backbone interact. energy: -0.340 local terms energy: -253.105920 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -56.068 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -70.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -632.469994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.469994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.469994 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -183.593 Base-Backbone interact. energy: -0.135 local terms energy: -223.301859 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -646.687878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.687878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.687878 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -197.360 Base-Backbone interact. energy: -2.459 local terms energy: -215.044660 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -541.079854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.079854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.079854 (E_RNA) where: Base-Base interactions energy: -345.512 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.110 local terms energy: -195.457306 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -316.689145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.689145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.689145 (E_RNA) where: Base-Base interactions energy: -149.039 where: short stacking energy: -100.876 Base-Backbone interact. energy: -1.411 local terms energy: -166.238577 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -11.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1033.812705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.812705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.812705 (E_RNA) where: Base-Base interactions energy: -715.741 where: short stacking energy: -304.308 Base-Backbone interact. energy: 0.393 local terms energy: -318.464413 where: bonds (distance) C4'-P energy: -60.431 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -66.238 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -97.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1021.494646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.494646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.494646 (E_RNA) where: Base-Base interactions energy: -714.926 where: short stacking energy: -299.307 Base-Backbone interact. energy: -2.695 local terms energy: -303.873335 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -48.024 tors. eta vs tors. theta energy: -85.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -974.323890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.323890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.323890 (E_RNA) where: Base-Base interactions energy: -687.424 where: short stacking energy: -277.417 Base-Backbone interact. energy: -0.387 local terms energy: -286.512786 where: bonds (distance) C4'-P energy: -60.609 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -75.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -902.744598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.744598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.744598 (E_RNA) where: Base-Base interactions energy: -639.691 where: short stacking energy: -272.394 Base-Backbone interact. energy: -0.892 local terms energy: -262.161244 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -82.210 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: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -833.187737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.187737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.187737 (E_RNA) where: Base-Base interactions energy: -587.037 where: short stacking energy: -258.177 Base-Backbone interact. energy: -1.260 local terms energy: -244.890352 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -63.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -856.064205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.064205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.064205 (E_RNA) where: Base-Base interactions energy: -608.014 where: short stacking energy: -245.300 Base-Backbone interact. energy: 2.384 local terms energy: -250.434243 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -71.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -700.332602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.332602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.332602 (E_RNA) where: Base-Base interactions energy: -481.966 where: short stacking energy: -201.025 Base-Backbone interact. energy: -0.131 local terms energy: -218.235075 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -48.686 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: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -628.730096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.730096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.730096 (E_RNA) where: Base-Base interactions energy: -395.936 where: short stacking energy: -194.022 Base-Backbone interact. energy: -1.070 local terms energy: -231.724069 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -46.827 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: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -559.296992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.296992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.296992 (E_RNA) where: Base-Base interactions energy: -347.248 where: short stacking energy: -156.015 Base-Backbone interact. energy: 0.039 local terms energy: -212.087726 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -236.098135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.098135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.098135 (E_RNA) where: Base-Base interactions energy: -94.144 where: short stacking energy: -70.886 Base-Backbone interact. energy: 2.193 local terms energy: -144.147030 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: 9.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1043.427309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.427309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.427309 (E_RNA) where: Base-Base interactions energy: -729.207 where: short stacking energy: -297.876 Base-Backbone interact. energy: -1.228 local terms energy: -312.992323 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -95.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1000.968652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.968652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.968652 (E_RNA) where: Base-Base interactions energy: -695.174 where: short stacking energy: -275.090 Base-Backbone interact. energy: -2.363 local terms energy: -303.432312 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -65.449 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -81.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1007.576776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.576776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.576776 (E_RNA) where: Base-Base interactions energy: -701.000 where: short stacking energy: -303.134 Base-Backbone interact. energy: -0.030 local terms energy: -306.546769 where: bonds (distance) C4'-P energy: -56.824 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -64.101 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -86.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -887.221909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.221909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.221909 (E_RNA) where: Base-Base interactions energy: -608.337 where: short stacking energy: -261.858 Base-Backbone interact. energy: -1.829 local terms energy: -277.055966 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -80.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -855.095825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.095825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.095825 (E_RNA) where: Base-Base interactions energy: -592.003 where: short stacking energy: -256.311 Base-Backbone interact. energy: -1.078 local terms energy: -262.015102 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -67.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -776.349440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.349440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.349440 (E_RNA) where: Base-Base interactions energy: -531.909 where: short stacking energy: -241.143 Base-Backbone interact. energy: 3.337 local terms energy: -247.777127 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -54.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -664.568139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.568139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.568139 (E_RNA) where: Base-Base interactions energy: -432.831 where: short stacking energy: -190.597 Base-Backbone interact. energy: -0.842 local terms energy: -230.895209 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -54.777 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: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -545.143962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.143962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.143962 (E_RNA) where: Base-Base interactions energy: -323.457 where: short stacking energy: -144.793 Base-Backbone interact. energy: -0.346 local terms energy: -221.340772 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -55.086 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -555.390435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.390435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.390435 (E_RNA) where: Base-Base interactions energy: -348.667 where: short stacking energy: -154.919 Base-Backbone interact. energy: -1.827 local terms energy: -204.896531 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -27.255 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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -254.592402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.592402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.592402 (E_RNA) where: Base-Base interactions energy: -99.656 where: short stacking energy: -76.418 Base-Backbone interact. energy: -1.957 local terms energy: -152.979197 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1028.587739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.587739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.587739 (E_RNA) where: Base-Base interactions energy: -730.473 where: short stacking energy: -295.440 Base-Backbone interact. energy: -1.216 local terms energy: -296.898085 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -87.498 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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1029.603682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.603682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.603682 (E_RNA) where: Base-Base interactions energy: -721.334 where: short stacking energy: -298.416 Base-Backbone interact. energy: -2.239 local terms energy: -306.030652 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -64.343 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -93.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -998.653027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.653027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.653027 (E_RNA) where: Base-Base interactions energy: -696.413 where: short stacking energy: -304.949 Base-Backbone interact. energy: -0.294 local terms energy: -301.946012 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -89.991 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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -897.069781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.069781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.069781 (E_RNA) where: Base-Base interactions energy: -616.480 where: short stacking energy: -253.818 Base-Backbone interact. energy: -0.278 local terms energy: -280.311448 where: bonds (distance) C4'-P energy: -60.519 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -59.393 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -850.940180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.940180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.940180 (E_RNA) where: Base-Base interactions energy: -586.463 where: short stacking energy: -254.900 Base-Backbone interact. energy: -0.479 local terms energy: -263.998178 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -69.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -788.828830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.828830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.828830 (E_RNA) where: Base-Base interactions energy: -559.502 where: short stacking energy: -243.962 Base-Backbone interact. energy: -0.936 local terms energy: -228.390925 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -60.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -653.010061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.010061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.010061 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -181.594 Base-Backbone interact. energy: -0.621 local terms energy: -221.054602 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -44.405 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: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -547.839778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.839778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.839778 (E_RNA) where: Base-Base interactions energy: -333.263 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.414 local terms energy: -214.162197 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -56.756 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -532.968742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.968742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.968742 (E_RNA) where: Base-Base interactions energy: -358.109 where: short stacking energy: -159.439 Base-Backbone interact. energy: 0.569 local terms energy: -175.428784 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -271.252428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.252428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.252428 (E_RNA) where: Base-Base interactions energy: -101.006 where: short stacking energy: -56.666 Base-Backbone interact. energy: 0.029 local terms energy: -170.275955 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1025.224946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.224946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.224946 (E_RNA) where: Base-Base interactions energy: -727.733 where: short stacking energy: -279.172 Base-Backbone interact. energy: 2.446 local terms energy: -299.937477 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -56.852 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -81.163 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: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1023.593816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.593816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.593816 (E_RNA) where: Base-Base interactions energy: -717.544 where: short stacking energy: -302.937 Base-Backbone interact. energy: -0.348 local terms energy: -305.701745 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -70.650 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -95.933 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: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -994.908763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.908763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.908763 (E_RNA) where: Base-Base interactions energy: -702.575 where: short stacking energy: -306.458 Base-Backbone interact. energy: -0.874 local terms energy: -291.460069 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -92.015 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: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -943.574448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.574448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.574448 (E_RNA) where: Base-Base interactions energy: -664.550 where: short stacking energy: -284.789 Base-Backbone interact. energy: -2.812 local terms energy: -276.213145 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -68.461 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -74.708 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: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -830.836461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.836461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.836461 (E_RNA) where: Base-Base interactions energy: -566.536 where: short stacking energy: -253.768 Base-Backbone interact. energy: 1.627 local terms energy: -265.927568 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -68.169 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -816.004567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.004567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.004567 (E_RNA) where: Base-Base interactions energy: -581.160 where: short stacking energy: -245.458 Base-Backbone interact. energy: 1.226 local terms energy: -236.070949 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -60.942 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: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -678.383133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.383133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.383133 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -198.911 Base-Backbone interact. energy: -1.190 local terms energy: -240.207557 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -604.375564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.375564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.375564 (E_RNA) where: Base-Base interactions energy: -383.691 where: short stacking energy: -177.195 Base-Backbone interact. energy: -1.059 local terms energy: -219.624844 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -537.389864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.389864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.389864 (E_RNA) where: Base-Base interactions energy: -341.117 where: short stacking energy: -148.077 Base-Backbone interact. energy: -1.964 local terms energy: -194.308552 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -246.846693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.846693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.846693 (E_RNA) where: Base-Base interactions energy: -98.421 where: short stacking energy: -93.809 Base-Backbone interact. energy: -0.249 local terms energy: -148.176136 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: 3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1035.761710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.761710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.761710 (E_RNA) where: Base-Base interactions energy: -733.906 where: short stacking energy: -307.441 Base-Backbone interact. energy: -0.307 local terms energy: -301.548683 where: bonds (distance) C4'-P energy: -56.574 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -92.891 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1004.642773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.642773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.642773 (E_RNA) where: Base-Base interactions energy: -715.457 where: short stacking energy: -289.814 Base-Backbone interact. energy: -0.141 local terms energy: -289.044301 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -82.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -983.784900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.784900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.784900 (E_RNA) where: Base-Base interactions energy: -683.544 where: short stacking energy: -308.507 Base-Backbone interact. energy: -0.511 local terms energy: -299.730725 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -59.153 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -90.678 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: 328 Temperature: 1.050000 Total energy: -902.702537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.702537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.702537 (E_RNA) where: Base-Base interactions energy: -632.286 where: short stacking energy: -247.722 Base-Backbone interact. energy: -1.139 local terms energy: -269.277122 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -814.763774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.763774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.763774 (E_RNA) where: Base-Base interactions energy: -546.370 where: short stacking energy: -248.239 Base-Backbone interact. energy: -0.630 local terms energy: -267.763726 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -58.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -835.524203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.524203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.524203 (E_RNA) where: Base-Base interactions energy: -579.632 where: short stacking energy: -242.957 Base-Backbone interact. energy: -0.077 local terms energy: -255.815744 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -60.228 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -70.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -611.820752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.820752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.820752 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -183.581 Base-Backbone interact. energy: -3.209 local terms energy: -214.866395 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -655.744146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.744146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.744146 (E_RNA) where: Base-Base interactions energy: -423.938 where: short stacking energy: -194.390 Base-Backbone interact. energy: -0.551 local terms energy: -231.254743 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -516.328316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.328316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.328316 (E_RNA) where: Base-Base interactions energy: -336.561 where: short stacking energy: -153.816 Base-Backbone interact. energy: -0.908 local terms energy: -178.859565 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -247.513518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.513518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.513518 (E_RNA) where: Base-Base interactions energy: -90.620 where: short stacking energy: -70.378 Base-Backbone interact. energy: 0.842 local terms energy: -157.735987 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: 1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1036.961693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.961693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.961693 (E_RNA) where: Base-Base interactions energy: -728.646 where: short stacking energy: -295.135 Base-Backbone interact. energy: -0.883 local terms energy: -307.433419 where: bonds (distance) C4'-P energy: -61.389 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -92.107 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: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1018.384364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.384364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.384364 (E_RNA) where: Base-Base interactions energy: -724.586 where: short stacking energy: -279.781 Base-Backbone interact. energy: 0.054 local terms energy: -293.852011 where: bonds (distance) C4'-P energy: -63.523 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -64.517 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -78.239 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: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -989.936057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.936057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.936057 (E_RNA) where: Base-Base interactions energy: -686.903 where: short stacking energy: -291.064 Base-Backbone interact. energy: -0.422 local terms energy: -302.610499 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -58.286 flat angles P-C4'-P energy: -44.182 tors. eta vs tors. theta energy: -94.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -888.258970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.258970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.258970 (E_RNA) where: Base-Base interactions energy: -617.892 where: short stacking energy: -267.126 Base-Backbone interact. energy: -1.386 local terms energy: -268.980558 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -59.127 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -75.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -816.088182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.088182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.088182 (E_RNA) where: Base-Base interactions energy: -576.522 where: short stacking energy: -262.304 Base-Backbone interact. energy: 0.737 local terms energy: -240.302946 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -61.364 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: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -832.218597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.218597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.218597 (E_RNA) where: Base-Base interactions energy: -580.931 where: short stacking energy: -239.741 Base-Backbone interact. energy: 1.286 local terms energy: -252.574174 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -69.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -619.384699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.384699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.384699 (E_RNA) where: Base-Base interactions energy: -394.961 where: short stacking energy: -197.405 Base-Backbone interact. energy: -1.021 local terms energy: -223.402837 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -600.053585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.053585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053585 (E_RNA) where: Base-Base interactions energy: -369.591 where: short stacking energy: -182.867 Base-Backbone interact. energy: -0.613 local terms energy: -229.849152 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -34.649 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: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -556.465250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.465250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.465250 (E_RNA) where: Base-Base interactions energy: -366.779 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.906 local terms energy: -188.780052 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -31.393 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: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -239.040108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.040108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.040108 (E_RNA) where: Base-Base interactions energy: -97.497 where: short stacking energy: -56.354 Base-Backbone interact. energy: -0.238 local terms energy: -141.305831 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: 23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1047.688652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.688652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.688652 (E_RNA) where: Base-Base interactions energy: -733.597 where: short stacking energy: -310.240 Base-Backbone interact. energy: 0.011 local terms energy: -314.102699 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -68.280 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -95.032 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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1008.327527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.327527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.327527 (E_RNA) where: Base-Base interactions energy: -714.029 where: short stacking energy: -275.519 Base-Backbone interact. energy: -1.304 local terms energy: -292.993860 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -61.229 flat angles C4'-P-C4' energy: -61.175 flat angles P-C4'-P energy: -44.021 tors. eta vs tors. theta energy: -79.974 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -989.272515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.272515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.272515 (E_RNA) where: Base-Base interactions energy: -675.025 where: short stacking energy: -291.801 Base-Backbone interact. energy: -1.123 local terms energy: -313.124208 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -64.543 flat angles P-C4'-P energy: -51.608 tors. eta vs tors. theta energy: -85.197 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: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -898.520208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.520208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.520208 (E_RNA) where: Base-Base interactions energy: -634.416 where: short stacking energy: -249.061 Base-Backbone interact. energy: 0.785 local terms energy: -264.889426 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -70.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -818.421255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.421255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.421255 (E_RNA) where: Base-Base interactions energy: -555.494 where: short stacking energy: -252.428 Base-Backbone interact. energy: 1.496 local terms energy: -264.423559 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -64.564 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -63.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -809.991039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.991039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.991039 (E_RNA) where: Base-Base interactions energy: -546.086 where: short stacking energy: -224.724 Base-Backbone interact. energy: 2.102 local terms energy: -266.006854 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -641.998952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.998952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.998952 (E_RNA) where: Base-Base interactions energy: -423.424 where: short stacking energy: -192.061 Base-Backbone interact. energy: 1.148 local terms energy: -219.723083 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -37.326 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: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -610.265687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.265687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.265687 (E_RNA) where: Base-Base interactions energy: -389.872 where: short stacking energy: -188.346 Base-Backbone interact. energy: -0.463 local terms energy: -219.930647 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -583.263953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.263953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.263953 (E_RNA) where: Base-Base interactions energy: -367.536 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.816 local terms energy: -214.911898 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -239.367116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.367116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.367116 (E_RNA) where: Base-Base interactions energy: -88.138 where: short stacking energy: -74.869 Base-Backbone interact. energy: 1.324 local terms energy: -152.552939 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: 9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1042.692603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.692603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.692603 (E_RNA) where: Base-Base interactions energy: -721.736 where: short stacking energy: -292.887 Base-Backbone interact. energy: -0.657 local terms energy: -320.299256 where: bonds (distance) C4'-P energy: -63.346 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -94.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1004.744728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.744728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.744728 (E_RNA) where: Base-Base interactions energy: -715.803 where: short stacking energy: -304.250 Base-Backbone interact. energy: 0.500 local terms energy: -289.442357 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -91.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -991.191806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.191806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.191806 (E_RNA) where: Base-Base interactions energy: -712.287 where: short stacking energy: -286.930 Base-Backbone interact. energy: -1.794 local terms energy: -277.110822 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -72.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -915.954178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.954178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.954178 (E_RNA) where: Base-Base interactions energy: -640.521 where: short stacking energy: -262.596 Base-Backbone interact. energy: -1.442 local terms energy: -273.991113 where: bonds (distance) C4'-P energy: -57.614 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -80.468 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: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -828.493034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.493034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.493034 (E_RNA) where: Base-Base interactions energy: -568.942 where: short stacking energy: -257.424 Base-Backbone interact. energy: -0.153 local terms energy: -259.397677 where: bonds (distance) C4'-P energy: -58.336 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -74.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -813.504612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.504612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.504612 (E_RNA) where: Base-Base interactions energy: -544.685 where: short stacking energy: -231.735 Base-Backbone interact. energy: -1.058 local terms energy: -267.761730 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -54.990 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -67.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -624.488204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.488204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.488204 (E_RNA) where: Base-Base interactions energy: -392.245 where: short stacking energy: -187.809 Base-Backbone interact. energy: -0.246 local terms energy: -231.997554 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -607.780963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.780963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.780963 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -189.652 Base-Backbone interact. energy: 0.843 local terms energy: -199.206835 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -36.341 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: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -545.974291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.974291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.974291 (E_RNA) where: Base-Base interactions energy: -353.470 where: short stacking energy: -162.401 Base-Backbone interact. energy: 0.746 local terms energy: -193.251053 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -303.881478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.881478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.881478 (E_RNA) where: Base-Base interactions energy: -132.386 where: short stacking energy: -90.124 Base-Backbone interact. energy: -0.433 local terms energy: -171.062344 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -8.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1020.381924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.381924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.381924 (E_RNA) where: Base-Base interactions energy: -711.624 where: short stacking energy: -298.223 Base-Backbone interact. energy: -2.431 local terms energy: -306.326490 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -64.355 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -87.903 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: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1019.847782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.847782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.847782 (E_RNA) where: Base-Base interactions energy: -729.711 where: short stacking energy: -293.861 Base-Backbone interact. energy: -1.713 local terms energy: -288.423917 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -65.138 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -86.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -994.088816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.088816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.088816 (E_RNA) where: Base-Base interactions energy: -712.668 where: short stacking energy: -281.781 Base-Backbone interact. energy: -1.012 local terms energy: -280.408743 where: bonds (distance) C4'-P energy: -56.149 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -64.105 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -77.095 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: 332 Temperature: 1.050000 Total energy: -901.655096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.655096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.655096 (E_RNA) where: Base-Base interactions energy: -624.895 where: short stacking energy: -269.193 Base-Backbone interact. energy: -1.108 local terms energy: -275.652042 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -75.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -816.181311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.181311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.181311 (E_RNA) where: Base-Base interactions energy: -555.204 where: short stacking energy: -232.967 Base-Backbone interact. energy: -1.356 local terms energy: -259.620920 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -60.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -802.130085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.130085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.130085 (E_RNA) where: Base-Base interactions energy: -546.261 where: short stacking energy: -231.754 Base-Backbone interact. energy: -0.374 local terms energy: -255.494348 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -60.791 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -67.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -624.161009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.161009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.161009 (E_RNA) where: Base-Base interactions energy: -393.816 where: short stacking energy: -188.799 Base-Backbone interact. energy: 0.059 local terms energy: -230.403523 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -43.485 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: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -575.109678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.109678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.109678 (E_RNA) where: Base-Base interactions energy: -352.660 where: short stacking energy: -173.099 Base-Backbone interact. energy: 1.140 local terms energy: -223.588939 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -31.269 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: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -574.782164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.782164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.782164 (E_RNA) where: Base-Base interactions energy: -363.156 where: short stacking energy: -169.119 Base-Backbone interact. energy: -1.172 local terms energy: -210.454572 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -40.078 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: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -244.903185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.903185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.903185 (E_RNA) where: Base-Base interactions energy: -96.084 where: short stacking energy: -67.589 Base-Backbone interact. energy: -1.383 local terms energy: -147.435460 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: 8.617 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: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1032.901092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.901092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.901092 (E_RNA) where: Base-Base interactions energy: -728.451 where: short stacking energy: -309.922 Base-Backbone interact. energy: -0.396 local terms energy: -304.053559 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -47.012 tors. eta vs tors. theta energy: -93.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1035.524252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.524252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.524252 (E_RNA) where: Base-Base interactions energy: -739.556 where: short stacking energy: -297.460 Base-Backbone interact. energy: -0.674 local terms energy: -295.294452 where: bonds (distance) C4'-P energy: -56.425 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -63.704 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -87.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -983.547776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.547776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.547776 (E_RNA) where: Base-Base interactions energy: -708.706 where: short stacking energy: -262.088 Base-Backbone interact. energy: -1.292 local terms energy: -273.549853 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -79.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -911.995587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.995587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.995587 (E_RNA) where: Base-Base interactions energy: -629.510 where: short stacking energy: -275.865 Base-Backbone interact. energy: 1.187 local terms energy: -283.672388 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -57.716 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -78.946 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: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -818.800314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.800314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.800314 (E_RNA) where: Base-Base interactions energy: -550.664 where: short stacking energy: -237.617 Base-Backbone interact. energy: -1.212 local terms energy: -266.924615 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -57.394 flat angles C4'-P-C4' energy: -60.372 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -66.738 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: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -798.458100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.458100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.458100 (E_RNA) where: Base-Base interactions energy: -537.161 where: short stacking energy: -233.648 Base-Backbone interact. energy: -2.626 local terms energy: -258.671142 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -63.302 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: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -608.732235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.732235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.732235 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -184.097 Base-Backbone interact. energy: -0.861 local terms energy: -195.813900 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -30.628 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: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -618.084701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.084701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.084701 (E_RNA) where: Base-Base interactions energy: -398.840 where: short stacking energy: -190.816 Base-Backbone interact. energy: -0.616 local terms energy: -218.628966 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -560.754842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.754842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.754842 (E_RNA) where: Base-Base interactions energy: -346.132 where: short stacking energy: -151.690 Base-Backbone interact. energy: -1.281 local terms energy: -213.341146 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -43.595 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: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -257.462060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.462060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.462060 (E_RNA) where: Base-Base interactions energy: -84.440 where: short stacking energy: -63.946 Base-Backbone interact. energy: 0.964 local terms energy: -173.985263 where: bonds (distance) C4'-P energy: -56.945 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -26.390 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: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1038.494795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.494795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.494795 (E_RNA) where: Base-Base interactions energy: -730.377 where: short stacking energy: -314.978 Base-Backbone interact. energy: -1.306 local terms energy: -306.811872 where: bonds (distance) C4'-P energy: -54.659 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -95.401 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: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1023.753231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.753231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.753231 (E_RNA) where: Base-Base interactions energy: -718.749 where: short stacking energy: -271.243 Base-Backbone interact. energy: -0.307 local terms energy: -304.697143 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -61.528 flat angles C4'-P-C4' energy: -67.186 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -82.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -997.456889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.456889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.456889 (E_RNA) where: Base-Base interactions energy: -723.404 where: short stacking energy: -286.636 Base-Backbone interact. energy: 4.051 local terms energy: -278.103614 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -89.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -894.878317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.878317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.878317 (E_RNA) where: Base-Base interactions energy: -611.555 where: short stacking energy: -259.352 Base-Backbone interact. energy: -0.910 local terms energy: -282.414188 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -79.067 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: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -804.749437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.749437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.749437 (E_RNA) where: Base-Base interactions energy: -533.804 where: short stacking energy: -239.967 Base-Backbone interact. energy: -0.630 local terms energy: -270.315503 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -61.642 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -63.611 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: 334 Temperature: 1.150000 Total energy: -784.444207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.444207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.444207 (E_RNA) where: Base-Base interactions energy: -537.202 where: short stacking energy: -203.679 Base-Backbone interact. energy: -0.089 local terms energy: -247.153545 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -65.142 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -629.273621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.273621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.273621 (E_RNA) where: Base-Base interactions energy: -400.864 where: short stacking energy: -197.155 Base-Backbone interact. energy: -1.326 local terms energy: -227.084253 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -575.317442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.317442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317442 (E_RNA) where: Base-Base interactions energy: -368.455 where: short stacking energy: -160.598 Base-Backbone interact. energy: 0.817 local terms energy: -207.679303 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -32.472 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: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -506.599997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.599997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.599997 (E_RNA) where: Base-Base interactions energy: -311.854 where: short stacking energy: -144.008 Base-Backbone interact. energy: 1.193 local terms energy: -195.938224 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -57.151 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -260.556548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.556548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.556548 (E_RNA) where: Base-Base interactions energy: -109.494 where: short stacking energy: -92.124 Base-Backbone interact. energy: -0.287 local terms energy: -150.775964 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -1.980 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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1033.260206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.260206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.260206 (E_RNA) where: Base-Base interactions energy: -719.117 where: short stacking energy: -296.328 Base-Backbone interact. energy: -0.888 local terms energy: -313.254944 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -96.940 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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1027.955326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.955326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.955326 (E_RNA) where: Base-Base interactions energy: -731.960 where: short stacking energy: -289.024 Base-Backbone interact. energy: -1.130 local terms energy: -294.864798 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -88.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1000.773296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.773296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.773296 (E_RNA) where: Base-Base interactions energy: -706.257 where: short stacking energy: -283.782 Base-Backbone interact. energy: -0.309 local terms energy: -294.206994 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -89.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -905.469345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.469345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.469345 (E_RNA) where: Base-Base interactions energy: -630.416 where: short stacking energy: -256.593 Base-Backbone interact. energy: -1.317 local terms energy: -273.736046 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -77.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -819.330973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.330973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.330973 (E_RNA) where: Base-Base interactions energy: -566.157 where: short stacking energy: -244.886 Base-Backbone interact. energy: -1.728 local terms energy: -251.446495 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -61.192 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -66.344 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: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -821.430837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.430837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.430837 (E_RNA) where: Base-Base interactions energy: -571.660 where: short stacking energy: -242.252 Base-Backbone interact. energy: 2.566 local terms energy: -252.337718 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -63.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -611.600720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.600720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.600720 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -190.907 Base-Backbone interact. energy: -1.094 local terms energy: -212.803818 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -57.716 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -561.587245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.587245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.587245 (E_RNA) where: Base-Base interactions energy: -348.453 where: short stacking energy: -170.854 Base-Backbone interact. energy: 1.806 local terms energy: -214.940444 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -507.204858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.204858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.204858 (E_RNA) where: Base-Base interactions energy: -329.133 where: short stacking energy: -157.066 Base-Backbone interact. energy: -3.301 local terms energy: -174.771442 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -243.459223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.459223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.459223 (E_RNA) where: Base-Base interactions energy: -109.353 where: short stacking energy: -72.975 Base-Backbone interact. energy: 1.247 local terms energy: -135.353277 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: 5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1052.008339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.008339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.008339 (E_RNA) where: Base-Base interactions energy: -723.269 where: short stacking energy: -292.166 Base-Backbone interact. energy: -0.427 local terms energy: -328.312779 where: bonds (distance) C4'-P energy: -58.093 bonds (distance) P-C4' energy: -65.058 flat angles C4'-P-C4' energy: -68.411 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -92.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -995.023083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.023083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.023083 (E_RNA) where: Base-Base interactions energy: -693.268 where: short stacking energy: -293.367 Base-Backbone interact. energy: -0.196 local terms energy: -301.558623 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -61.861 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -87.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1001.426365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.426365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.426365 (E_RNA) where: Base-Base interactions energy: -702.897 where: short stacking energy: -285.075 Base-Backbone interact. energy: -0.367 local terms energy: -298.162408 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -90.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -916.651605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.651605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.651605 (E_RNA) where: Base-Base interactions energy: -637.085 where: short stacking energy: -274.123 Base-Backbone interact. energy: -0.849 local terms energy: -278.718405 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -84.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -836.871089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.871089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.871089 (E_RNA) where: Base-Base interactions energy: -577.458 where: short stacking energy: -244.620 Base-Backbone interact. energy: -1.406 local terms energy: -258.006934 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -68.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -813.907003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.907003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.907003 (E_RNA) where: Base-Base interactions energy: -572.696 where: short stacking energy: -241.387 Base-Backbone interact. energy: -2.098 local terms energy: -239.113541 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -612.389660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.389660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.389660 (E_RNA) where: Base-Base interactions energy: -379.061 where: short stacking energy: -200.365 Base-Backbone interact. energy: -0.479 local terms energy: -232.849836 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -56.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -538.521323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.521323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.521323 (E_RNA) where: Base-Base interactions energy: -330.859 where: short stacking energy: -145.199 Base-Backbone interact. energy: -1.059 local terms energy: -206.603250 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -38.801 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: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -566.698053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.698053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.698053 (E_RNA) where: Base-Base interactions energy: -352.355 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.063 local terms energy: -214.279759 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -35.944 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: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -230.815718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.815718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.815718 (E_RNA) where: Base-Base interactions energy: -98.797 where: short stacking energy: -88.873 Base-Backbone interact. energy: 0.078 local terms energy: -132.096631 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -9.686 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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1048.200689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.200689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.200689 (E_RNA) where: Base-Base interactions energy: -737.078 where: short stacking energy: -297.185 Base-Backbone interact. energy: 0.518 local terms energy: -311.640109 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -57.659 flat angles C4'-P-C4' energy: -64.322 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -94.661 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: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -989.290136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.290136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.290136 (E_RNA) where: Base-Base interactions energy: -698.603 where: short stacking energy: -280.806 Base-Backbone interact. energy: -1.207 local terms energy: -289.480492 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -84.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -974.193792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.193792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.193792 (E_RNA) where: Base-Base interactions energy: -695.921 where: short stacking energy: -295.249 Base-Backbone interact. energy: -1.091 local terms energy: -277.182260 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -80.653 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: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -931.249226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.249226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.249226 (E_RNA) where: Base-Base interactions energy: -647.149 where: short stacking energy: -265.795 Base-Backbone interact. energy: -0.612 local terms energy: -283.488494 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -79.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -842.730164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.730164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.730164 (E_RNA) where: Base-Base interactions energy: -577.728 where: short stacking energy: -256.621 Base-Backbone interact. energy: -0.377 local terms energy: -264.625169 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -58.016 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -70.612 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: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -851.926322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.926322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.926322 (E_RNA) where: Base-Base interactions energy: -583.445 where: short stacking energy: -247.250 Base-Backbone interact. energy: -1.868 local terms energy: -266.613446 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -68.158 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: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -600.383786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.383786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.383786 (E_RNA) where: Base-Base interactions energy: -361.379 where: short stacking energy: -191.798 Base-Backbone interact. energy: -0.487 local terms energy: -238.517077 where: bonds (distance) C4'-P energy: -58.936 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -497.853898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.853898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.853898 (E_RNA) where: Base-Base interactions energy: -293.226 where: short stacking energy: -132.861 Base-Backbone interact. energy: 0.163 local terms energy: -204.790181 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -509.180167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.180167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.180167 (E_RNA) where: Base-Base interactions energy: -320.345 where: short stacking energy: -146.447 Base-Backbone interact. energy: -0.452 local terms energy: -188.382795 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -234.591222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.591222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.591222 (E_RNA) where: Base-Base interactions energy: -90.728 where: short stacking energy: -59.889 Base-Backbone interact. energy: 1.474 local terms energy: -145.337301 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: 14.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1043.733384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.733384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.733384 (E_RNA) where: Base-Base interactions energy: -723.691 where: short stacking energy: -291.064 Base-Backbone interact. energy: -1.235 local terms energy: -318.807141 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -56.951 flat angles C4'-P-C4' energy: -67.796 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -93.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1016.836636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.836636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.836636 (E_RNA) where: Base-Base interactions energy: -712.519 where: short stacking energy: -281.674 Base-Backbone interact. energy: -0.924 local terms energy: -303.393631 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -59.093 flat angles C4'-P-C4' energy: -69.354 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -84.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -973.624366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.624366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.624366 (E_RNA) where: Base-Base interactions energy: -682.788 where: short stacking energy: -293.689 Base-Backbone interact. energy: -1.543 local terms energy: -289.293230 where: bonds (distance) C4'-P energy: -55.972 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -87.060 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -922.675816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.675816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.675816 (E_RNA) where: Base-Base interactions energy: -646.337 where: short stacking energy: -272.424 Base-Backbone interact. energy: -0.822 local terms energy: -275.516490 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -82.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -868.468147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.468147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.468147 (E_RNA) where: Base-Base interactions energy: -587.387 where: short stacking energy: -251.359 Base-Backbone interact. energy: -0.197 local terms energy: -280.883835 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -71.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -819.344058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.344058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.344058 (E_RNA) where: Base-Base interactions energy: -549.018 where: short stacking energy: -242.390 Base-Backbone interact. energy: -0.242 local terms energy: -270.084626 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -62.235 flat angles C4'-P-C4' energy: -58.177 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -598.131336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.131336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.131336 (E_RNA) where: Base-Base interactions energy: -380.623 where: short stacking energy: -182.732 Base-Backbone interact. energy: 1.411 local terms energy: -218.919476 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -518.178265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.178265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.178265 (E_RNA) where: Base-Base interactions energy: -314.917 where: short stacking energy: -147.773 Base-Backbone interact. energy: -0.898 local terms energy: -202.362737 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -20.895 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: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -417.004236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.004236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.004236 (E_RNA) where: Base-Base interactions energy: -225.217 where: short stacking energy: -120.761 Base-Backbone interact. energy: -0.710 local terms energy: -191.076958 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -231.079857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.079857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.079857 (E_RNA) where: Base-Base interactions energy: -64.921 where: short stacking energy: -62.428 Base-Backbone interact. energy: 0.882 local terms energy: -167.041075 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1044.802963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.802963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.802963 (E_RNA) where: Base-Base interactions energy: -734.985 where: short stacking energy: -301.603 Base-Backbone interact. energy: -1.189 local terms energy: -308.628382 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -69.867 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -92.248 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1012.736747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.736747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.736747 (E_RNA) where: Base-Base interactions energy: -697.323 where: short stacking energy: -310.457 Base-Backbone interact. energy: -2.287 local terms energy: -313.126708 where: bonds (distance) C4'-P energy: -57.000 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -65.798 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -94.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -986.758396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.758396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.758396 (E_RNA) where: Base-Base interactions energy: -696.853 where: short stacking energy: -272.753 Base-Backbone interact. energy: -2.446 local terms energy: -287.459488 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -86.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -895.221753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.221753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.221753 (E_RNA) where: Base-Base interactions energy: -616.038 where: short stacking energy: -242.577 Base-Backbone interact. energy: -0.409 local terms energy: -278.774177 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -57.453 flat angles C4'-P-C4' energy: -66.284 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -76.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -904.492744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.492744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.492744 (E_RNA) where: Base-Base interactions energy: -657.575 where: short stacking energy: -258.447 Base-Backbone interact. energy: 11.546 local terms energy: -258.464168 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -69.816 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: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -851.016794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.016794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.016794 (E_RNA) where: Base-Base interactions energy: -570.164 where: short stacking energy: -251.671 Base-Backbone interact. energy: -1.316 local terms energy: -279.536639 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -46.106 tors. eta vs tors. theta energy: -74.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -601.054562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.054562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.054562 (E_RNA) where: Base-Base interactions energy: -365.687 where: short stacking energy: -176.301 Base-Backbone interact. energy: 0.171 local terms energy: -235.537741 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -57.805 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -517.580177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.580177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.580177 (E_RNA) where: Base-Base interactions energy: -317.119 where: short stacking energy: -147.829 Base-Backbone interact. energy: -0.679 local terms energy: -199.782015 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -22.963 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: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -414.315677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.315677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.315677 (E_RNA) where: Base-Base interactions energy: -226.531 where: short stacking energy: -121.746 Base-Backbone interact. energy: 1.769 local terms energy: -189.553717 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -251.544203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.544203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.544203 (E_RNA) where: Base-Base interactions energy: -88.288 where: short stacking energy: -76.666 Base-Backbone interact. energy: 0.086 local terms energy: -163.342805 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -9.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1034.983268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.983268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.983268 (E_RNA) where: Base-Base interactions energy: -731.855 where: short stacking energy: -302.709 Base-Backbone interact. energy: -0.821 local terms energy: -302.306874 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -92.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1003.720397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.720397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.720397 (E_RNA) where: Base-Base interactions energy: -708.442 where: short stacking energy: -306.277 Base-Backbone interact. energy: -1.423 local terms energy: -293.854950 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -90.606 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: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -979.339960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.339960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.339960 (E_RNA) where: Base-Base interactions energy: -689.986 where: short stacking energy: -286.152 Base-Backbone interact. energy: -0.348 local terms energy: -289.005970 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -85.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -909.517113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.517113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.517113 (E_RNA) where: Base-Base interactions energy: -628.752 where: short stacking energy: -256.405 Base-Backbone interact. energy: -0.164 local terms energy: -280.601311 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -70.327 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: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -874.415319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.415319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.415319 (E_RNA) where: Base-Base interactions energy: -614.799 where: short stacking energy: -254.285 Base-Backbone interact. energy: -1.438 local terms energy: -258.178049 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -63.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -768.018121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.018121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.018121 (E_RNA) where: Base-Base interactions energy: -526.073 where: short stacking energy: -215.139 Base-Backbone interact. energy: -0.437 local terms energy: -241.507338 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -55.421 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: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -584.630704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.630704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.630704 (E_RNA) where: Base-Base interactions energy: -369.497 where: short stacking energy: -183.644 Base-Backbone interact. energy: -1.926 local terms energy: -213.207821 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -56.257 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -555.784611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.784611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.784611 (E_RNA) where: Base-Base interactions energy: -375.143 where: short stacking energy: -183.330 Base-Backbone interact. energy: -0.437 local terms energy: -180.203871 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -34.894 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: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -453.302571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.302571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.302571 (E_RNA) where: Base-Base interactions energy: -285.175 where: short stacking energy: -144.607 Base-Backbone interact. energy: 1.803 local terms energy: -169.931278 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -250.420529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.420529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.420529 (E_RNA) where: Base-Base interactions energy: -114.182 where: short stacking energy: -73.303 Base-Backbone interact. energy: 1.499 local terms energy: -137.736689 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: 17.499 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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1048.263172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.263172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.263172 (E_RNA) where: Base-Base interactions energy: -732.695 where: short stacking energy: -283.039 Base-Backbone interact. energy: -0.857 local terms energy: -314.711389 where: bonds (distance) C4'-P energy: -61.815 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -62.246 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -92.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1018.577800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.577800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.577800 (E_RNA) where: Base-Base interactions energy: -702.735 where: short stacking energy: -312.503 Base-Backbone interact. energy: -2.190 local terms energy: -313.652778 where: bonds (distance) C4'-P energy: -63.056 bonds (distance) P-C4' energy: -63.590 flat angles C4'-P-C4' energy: -60.812 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -88.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -967.197405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.197405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.197405 (E_RNA) where: Base-Base interactions energy: -684.590 where: short stacking energy: -277.321 Base-Backbone interact. energy: -1.043 local terms energy: -281.564152 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -82.227 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: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -916.897606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.897606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.897606 (E_RNA) where: Base-Base interactions energy: -636.214 where: short stacking energy: -247.854 Base-Backbone interact. energy: -0.196 local terms energy: -280.487826 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -58.848 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -75.953 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: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -845.530999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.530999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.530999 (E_RNA) where: Base-Base interactions energy: -593.536 where: short stacking energy: -257.288 Base-Backbone interact. energy: 0.110 local terms energy: -252.104875 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -68.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -802.663607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.663607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.663607 (E_RNA) where: Base-Base interactions energy: -536.676 where: short stacking energy: -238.915 Base-Backbone interact. energy: 0.599 local terms energy: -266.587115 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -37.561 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: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -597.849329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.849329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.849329 (E_RNA) where: Base-Base interactions energy: -384.371 where: short stacking energy: -193.956 Base-Backbone interact. energy: -0.458 local terms energy: -213.020099 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -34.130 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: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -566.112448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.112448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.112448 (E_RNA) where: Base-Base interactions energy: -365.265 where: short stacking energy: -166.899 Base-Backbone interact. energy: 1.183 local terms energy: -202.030226 where: bonds (distance) C4'-P energy: -55.850 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -461.187072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.187072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.187072 (E_RNA) where: Base-Base interactions energy: -269.304 where: short stacking energy: -137.029 Base-Backbone interact. energy: -0.920 local terms energy: -190.962829 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -29.577 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: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -229.171086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.171086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.171086 (E_RNA) where: Base-Base interactions energy: -78.574 where: short stacking energy: -77.892 Base-Backbone interact. energy: -0.703 local terms energy: -149.894022 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: 4.383 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: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1028.888980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.888980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.888980 (E_RNA) where: Base-Base interactions energy: -720.265 where: short stacking energy: -293.199 Base-Backbone interact. energy: -0.616 local terms energy: -308.008370 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -58.662 flat angles C4'-P-C4' energy: -64.418 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -92.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1015.185378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.185378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.185378 (E_RNA) where: Base-Base interactions energy: -696.620 where: short stacking energy: -300.862 Base-Backbone interact. energy: 0.661 local terms energy: -319.226904 where: bonds (distance) C4'-P energy: -63.119 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -64.071 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -88.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -957.116161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.116161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.116161 (E_RNA) where: Base-Base interactions energy: -671.943 where: short stacking energy: -265.950 Base-Backbone interact. energy: -0.585 local terms energy: -284.588692 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -64.019 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -82.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -928.740004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.740004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.740004 (E_RNA) where: Base-Base interactions energy: -644.864 where: short stacking energy: -272.057 Base-Backbone interact. energy: -0.884 local terms energy: -282.992306 where: bonds (distance) C4'-P energy: -60.736 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -79.538 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: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -847.624280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.624280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.624280 (E_RNA) where: Base-Base interactions energy: -579.646 where: short stacking energy: -253.087 Base-Backbone interact. energy: 1.406 local terms energy: -269.384571 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -41.677 tors. eta vs tors. theta energy: -70.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -816.957938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.957938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.957938 (E_RNA) where: Base-Base interactions energy: -555.501 where: short stacking energy: -229.726 Base-Backbone interact. energy: -1.063 local terms energy: -260.393310 where: bonds (distance) C4'-P energy: -54.794 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -64.829 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: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -606.537543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.537543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.537543 (E_RNA) where: Base-Base interactions energy: -384.107 where: short stacking energy: -175.944 Base-Backbone interact. energy: 1.143 local terms energy: -223.573523 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -599.095930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.095930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.095930 (E_RNA) where: Base-Base interactions energy: -386.139 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.389 local terms energy: -212.568212 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -32.890 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: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -450.429194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.429194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.429194 (E_RNA) where: Base-Base interactions energy: -282.479 where: short stacking energy: -125.339 Base-Backbone interact. energy: -0.396 local terms energy: -167.553775 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -243.871230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.871230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.871230 (E_RNA) where: Base-Base interactions energy: -89.838 where: short stacking energy: -78.101 Base-Backbone interact. energy: -1.857 local terms energy: -152.176554 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: 3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1043.967916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.967916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.967916 (E_RNA) where: Base-Base interactions energy: -726.765 where: short stacking energy: -293.068 Base-Backbone interact. energy: -0.106 local terms energy: -317.096847 where: bonds (distance) C4'-P energy: -59.460 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -68.048 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -89.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1021.843621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.843621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.843621 (E_RNA) where: Base-Base interactions energy: -718.104 where: short stacking energy: -320.507 Base-Backbone interact. energy: -0.423 local terms energy: -303.315970 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -60.428 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -89.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -980.823439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.823439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.823439 (E_RNA) where: Base-Base interactions energy: -696.677 where: short stacking energy: -279.184 Base-Backbone interact. energy: -0.429 local terms energy: -283.717042 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -60.213 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -79.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -910.491893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.491893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.491893 (E_RNA) where: Base-Base interactions energy: -631.490 where: short stacking energy: -264.714 Base-Backbone interact. energy: -3.500 local terms energy: -275.501831 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -44.673 tors. eta vs tors. theta energy: -77.628 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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -886.049872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.049872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.049872 (E_RNA) where: Base-Base interactions energy: -609.157 where: short stacking energy: -254.942 Base-Backbone interact. energy: -0.599 local terms energy: -276.294005 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -66.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -823.569190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.569190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.569190 (E_RNA) where: Base-Base interactions energy: -560.470 where: short stacking energy: -238.225 Base-Backbone interact. energy: -3.768 local terms energy: -259.331323 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -635.856749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.856749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.856749 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -194.067 Base-Backbone interact. energy: -1.036 local terms energy: -218.317462 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -23.941 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: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -590.528434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.528434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.528434 (E_RNA) where: Base-Base interactions energy: -374.549 where: short stacking energy: -160.088 Base-Backbone interact. energy: -2.528 local terms energy: -213.450772 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -478.361505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.361505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.361505 (E_RNA) where: Base-Base interactions energy: -285.286 where: short stacking energy: -156.341 Base-Backbone interact. energy: -1.395 local terms energy: -191.680408 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -239.478013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.478013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.478013 (E_RNA) where: Base-Base interactions energy: -94.971 where: short stacking energy: -70.990 Base-Backbone interact. energy: 1.128 local terms energy: -145.634999 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: 2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1034.768508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.768508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.768508 (E_RNA) where: Base-Base interactions energy: -710.282 where: short stacking energy: -308.451 Base-Backbone interact. energy: -1.336 local terms energy: -323.150715 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -58.190 flat angles C4'-P-C4' energy: -66.916 flat angles P-C4'-P energy: -45.782 tors. eta vs tors. theta energy: -90.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1031.734194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.734194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.734194 (E_RNA) where: Base-Base interactions energy: -732.846 where: short stacking energy: -297.501 Base-Backbone interact. energy: -0.540 local terms energy: -298.347840 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -62.216 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -90.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -970.873518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.873518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.873518 (E_RNA) where: Base-Base interactions energy: -681.814 where: short stacking energy: -291.340 Base-Backbone interact. energy: -0.598 local terms energy: -288.462180 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -79.651 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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -912.171438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.171438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.171438 (E_RNA) where: Base-Base interactions energy: -613.605 where: short stacking energy: -255.293 Base-Backbone interact. energy: -0.599 local terms energy: -297.967122 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -60.719 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -75.883 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: 344 Temperature: 1.100000 Total energy: -872.732356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.732356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.732356 (E_RNA) where: Base-Base interactions energy: -617.217 where: short stacking energy: -263.294 Base-Backbone interact. energy: 0.239 local terms energy: -255.754291 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -71.439 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: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -801.919944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.919944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.919944 (E_RNA) where: Base-Base interactions energy: -537.575 where: short stacking energy: -242.583 Base-Backbone interact. energy: -0.297 local terms energy: -264.047898 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -65.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -592.616754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.616754 (E_RNA) where: Base-Base interactions energy: -380.765 where: short stacking energy: -184.422 Base-Backbone interact. energy: 4.684 local terms energy: -216.535344 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -36.239 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: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -608.426086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.426086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.426086 (E_RNA) where: Base-Base interactions energy: -380.760 where: short stacking energy: -181.228 Base-Backbone interact. energy: -1.046 local terms energy: -226.620122 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -456.765860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.765860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.765860 (E_RNA) where: Base-Base interactions energy: -286.525 where: short stacking energy: -131.500 Base-Backbone interact. energy: -0.439 local terms energy: -169.801816 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -248.216092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.216092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.216092 (E_RNA) where: Base-Base interactions energy: -117.659 where: short stacking energy: -50.394 Base-Backbone interact. energy: 0.100 local terms energy: -130.657253 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: 23.860 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: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1019.594913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.594913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.594913 (E_RNA) where: Base-Base interactions energy: -719.500 where: short stacking energy: -317.639 Base-Backbone interact. energy: 0.580 local terms energy: -300.675111 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -88.542 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: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1033.981297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.981297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.981297 (E_RNA) where: Base-Base interactions energy: -723.517 where: short stacking energy: -295.342 Base-Backbone interact. energy: -0.731 local terms energy: -309.733729 where: bonds (distance) C4'-P energy: -60.785 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -44.324 tors. eta vs tors. theta energy: -89.334 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: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -976.765750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.765750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.765750 (E_RNA) where: Base-Base interactions energy: -693.091 where: short stacking energy: -280.805 Base-Backbone interact. energy: -0.198 local terms energy: -283.476325 where: bonds (distance) C4'-P energy: -52.727 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -79.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -893.342465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.342465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.342465 (E_RNA) where: Base-Base interactions energy: -617.928 where: short stacking energy: -263.339 Base-Backbone interact. energy: 1.367 local terms energy: -276.781719 where: bonds (distance) C4'-P energy: -54.462 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -67.291 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: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -861.558729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.558729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.558729 (E_RNA) where: Base-Base interactions energy: -604.281 where: short stacking energy: -252.731 Base-Backbone interact. energy: -1.270 local terms energy: -256.007791 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -61.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -809.441060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.441060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.441060 (E_RNA) where: Base-Base interactions energy: -546.037 where: short stacking energy: -256.550 Base-Backbone interact. energy: -0.180 local terms energy: -263.224118 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -73.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -580.363538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.363538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.363538 (E_RNA) where: Base-Base interactions energy: -372.959 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.436 local terms energy: -206.968887 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -592.871626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.871626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871626 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -181.522 Base-Backbone interact. energy: 0.385 local terms energy: -205.542048 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -436.532500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.532500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.532500 (E_RNA) where: Base-Base interactions energy: -262.915 where: short stacking energy: -122.865 Base-Backbone interact. energy: -0.107 local terms energy: -173.510503 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -2.681 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: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -234.079349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.079349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.079349 (E_RNA) where: Base-Base interactions energy: -73.319 where: short stacking energy: -63.678 Base-Backbone interact. energy: 2.945 local terms energy: -163.705437 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: 3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1042.107392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.107392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.107392 (E_RNA) where: Base-Base interactions energy: -725.650 where: short stacking energy: -298.265 Base-Backbone interact. energy: -1.577 local terms energy: -314.880667 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -65.951 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -92.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1014.403478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.403478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.403478 (E_RNA) where: Base-Base interactions energy: -704.474 where: short stacking energy: -289.224 Base-Backbone interact. energy: -1.180 local terms energy: -308.749302 where: bonds (distance) C4'-P energy: -61.856 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -85.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -977.906954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.906954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.906954 (E_RNA) where: Base-Base interactions energy: -683.479 where: short stacking energy: -279.474 Base-Backbone interact. energy: -0.993 local terms energy: -293.434320 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -85.543 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: 346 Temperature: 1.050000 Total energy: -931.374125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.374125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.374125 (E_RNA) where: Base-Base interactions energy: -644.868 where: short stacking energy: -258.627 Base-Backbone interact. energy: -0.647 local terms energy: -285.859084 where: bonds (distance) C4'-P energy: -59.293 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -74.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -862.861917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.861917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.861917 (E_RNA) where: Base-Base interactions energy: -606.700 where: short stacking energy: -250.525 Base-Backbone interact. energy: 2.984 local terms energy: -259.145163 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -69.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -823.756407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.756407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.756407 (E_RNA) where: Base-Base interactions energy: -561.552 where: short stacking energy: -248.879 Base-Backbone interact. energy: 2.681 local terms energy: -264.885265 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -70.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -622.140527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.140527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.140527 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -191.416 Base-Backbone interact. energy: -0.437 local terms energy: -205.771345 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -36.517 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: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -586.244170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.244170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.244170 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -162.053 Base-Backbone interact. energy: -1.292 local terms energy: -197.999411 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -33.767 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: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -476.704415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.704415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.704415 (E_RNA) where: Base-Base interactions energy: -288.606 where: short stacking energy: -133.181 Base-Backbone interact. energy: -1.133 local terms energy: -186.965635 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -17.428 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: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -245.954983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.954983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.954983 (E_RNA) where: Base-Base interactions energy: -90.507 where: short stacking energy: -57.912 Base-Backbone interact. energy: -0.085 local terms energy: -155.362858 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: 12.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1038.713047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.713047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.713047 (E_RNA) where: Base-Base interactions energy: -728.175 where: short stacking energy: -298.468 Base-Backbone interact. energy: -0.270 local terms energy: -310.267188 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -64.436 flat angles C4'-P-C4' energy: -61.166 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -88.830 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: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -997.306284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.306284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.306284 (E_RNA) where: Base-Base interactions energy: -694.471 where: short stacking energy: -306.698 Base-Backbone interact. energy: 1.682 local terms energy: -304.517239 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -68.229 flat angles P-C4'-P energy: -42.573 tors. eta vs tors. theta energy: -82.711 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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -993.776780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.776780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.776780 (E_RNA) where: Base-Base interactions energy: -684.218 where: short stacking energy: -286.732 Base-Backbone interact. energy: -0.159 local terms energy: -309.399928 where: bonds (distance) C4'-P energy: -58.626 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -62.514 flat angles P-C4'-P energy: -45.421 tors. eta vs tors. theta energy: -90.250 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: 347 Temperature: 1.050000 Total energy: -890.402468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.402468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.402468 (E_RNA) where: Base-Base interactions energy: -607.529 where: short stacking energy: -236.838 Base-Backbone interact. energy: -1.090 local terms energy: -281.783689 where: bonds (distance) C4'-P energy: -58.537 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -851.932689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.932689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.932689 (E_RNA) where: Base-Base interactions energy: -587.863 where: short stacking energy: -259.475 Base-Backbone interact. energy: -2.028 local terms energy: -262.041590 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -64.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -802.569412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.569412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.569412 (E_RNA) where: Base-Base interactions energy: -530.249 where: short stacking energy: -241.519 Base-Backbone interact. energy: -0.313 local terms energy: -272.006791 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -58.740 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -43.174 tors. eta vs tors. theta energy: -64.028 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: 347 Temperature: 1.200000 Total energy: -620.482393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.482393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.482393 (E_RNA) where: Base-Base interactions energy: -389.486 where: short stacking energy: -184.685 Base-Backbone interact. energy: -0.878 local terms energy: -230.118331 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -42.385 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: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -655.264612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.264612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.264612 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -198.950 Base-Backbone interact. energy: -2.166 local terms energy: -221.068204 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -506.031060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.031060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.031060 (E_RNA) where: Base-Base interactions energy: -328.289 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.816 local terms energy: -176.926252 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -28.189 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: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -251.360266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.360266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.360266 (E_RNA) where: Base-Base interactions energy: -102.957 where: short stacking energy: -72.427 Base-Backbone interact. energy: -0.450 local terms energy: -147.953473 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: 11.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1040.634343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.634343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.634343 (E_RNA) where: Base-Base interactions energy: -736.837 where: short stacking energy: -293.875 Base-Backbone interact. energy: 1.050 local terms energy: -304.847841 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -65.441 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -90.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -977.683241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.683241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.683241 (E_RNA) where: Base-Base interactions energy: -672.807 where: short stacking energy: -288.691 Base-Backbone interact. energy: -0.540 local terms energy: -304.335863 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -67.572 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -82.932 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: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -981.617255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.617255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.617255 (E_RNA) where: Base-Base interactions energy: -703.605 where: short stacking energy: -286.418 Base-Backbone interact. energy: 1.321 local terms energy: -279.333381 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -67.002 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -82.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -919.667030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.667030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.667030 (E_RNA) where: Base-Base interactions energy: -627.915 where: short stacking energy: -266.043 Base-Backbone interact. energy: -0.017 local terms energy: -291.735091 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -61.374 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -78.944 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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -880.510936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.510936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.510936 (E_RNA) where: Base-Base interactions energy: -620.522 where: short stacking energy: -245.131 Base-Backbone interact. energy: -1.468 local terms energy: -258.521048 where: bonds (distance) C4'-P energy: -57.586 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -58.775 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: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -803.384876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.384876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.384876 (E_RNA) where: Base-Base interactions energy: -563.757 where: short stacking energy: -243.064 Base-Backbone interact. energy: -0.523 local terms energy: -239.104843 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -59.910 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: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -684.142331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.142331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.142331 (E_RNA) where: Base-Base interactions energy: -452.210 where: short stacking energy: -224.919 Base-Backbone interact. energy: -1.089 local terms energy: -230.843455 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -610.497738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.497738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.497738 (E_RNA) where: Base-Base interactions energy: -393.204 where: short stacking energy: -175.347 Base-Backbone interact. energy: -1.565 local terms energy: -215.728107 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -26.759 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: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -496.690723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.690723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.690723 (E_RNA) where: Base-Base interactions energy: -295.940 where: short stacking energy: -131.319 Base-Backbone interact. energy: -1.426 local terms energy: -199.323872 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -242.719800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.719800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.719800 (E_RNA) where: Base-Base interactions energy: -89.333 where: short stacking energy: -78.226 Base-Backbone interact. energy: -0.432 local terms energy: -152.954467 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -4.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1046.405461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.405461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.405461 (E_RNA) where: Base-Base interactions energy: -742.135 where: short stacking energy: -311.311 Base-Backbone interact. energy: -0.317 local terms energy: -303.953162 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -92.567 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -997.720774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.720774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.720774 (E_RNA) where: Base-Base interactions energy: -710.301 where: short stacking energy: -275.080 Base-Backbone interact. energy: -1.137 local terms energy: -286.282841 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -81.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -967.628346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.628346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.628346 (E_RNA) where: Base-Base interactions energy: -662.577 where: short stacking energy: -293.681 Base-Backbone interact. energy: -0.362 local terms energy: -304.689584 where: bonds (distance) C4'-P energy: -56.980 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -89.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -911.038490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.038490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.038490 (E_RNA) where: Base-Base interactions energy: -639.195 where: short stacking energy: -252.341 Base-Backbone interact. energy: -0.745 local terms energy: -271.098558 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -68.925 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: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -909.511087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.511087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.511087 (E_RNA) where: Base-Base interactions energy: -654.914 where: short stacking energy: -271.399 Base-Backbone interact. energy: -0.146 local terms energy: -254.451227 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -77.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -801.871388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.871388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.871388 (E_RNA) where: Base-Base interactions energy: -540.158 where: short stacking energy: -225.506 Base-Backbone interact. energy: -1.817 local terms energy: -259.896671 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -63.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -680.567081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.567081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.567081 (E_RNA) where: Base-Base interactions energy: -453.825 where: short stacking energy: -206.189 Base-Backbone interact. energy: -0.831 local terms energy: -225.911695 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -591.515762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.515762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.515762 (E_RNA) where: Base-Base interactions energy: -373.113 where: short stacking energy: -188.406 Base-Backbone interact. energy: 1.501 local terms energy: -219.903634 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -492.496470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.496470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.496470 (E_RNA) where: Base-Base interactions energy: -323.288 where: short stacking energy: -157.726 Base-Backbone interact. energy: -1.230 local terms energy: -167.978810 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -257.340668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.340668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.340668 (E_RNA) where: Base-Base interactions energy: -102.410 where: short stacking energy: -91.801 Base-Backbone interact. energy: 3.003 local terms energy: -157.933246 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1046.711374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.711374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.711374 (E_RNA) where: Base-Base interactions energy: -753.103 where: short stacking energy: -289.148 Base-Backbone interact. energy: -0.576 local terms energy: -293.032666 where: bonds (distance) C4'-P energy: -52.603 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -87.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1022.934672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.934672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.934672 (E_RNA) where: Base-Base interactions energy: -722.877 where: short stacking energy: -285.010 Base-Backbone interact. energy: 0.333 local terms energy: -300.390548 where: bonds (distance) C4'-P energy: -58.767 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -83.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -934.323686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.323686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.323686 (E_RNA) where: Base-Base interactions energy: -670.720 where: short stacking energy: -267.986 Base-Backbone interact. energy: 0.448 local terms energy: -264.051385 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -71.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -967.213198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.213198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.213198 (E_RNA) where: Base-Base interactions energy: -665.241 where: short stacking energy: -287.006 Base-Backbone interact. energy: -0.938 local terms energy: -301.034820 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -63.335 flat angles P-C4'-P energy: -41.284 tors. eta vs tors. theta energy: -84.093 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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -808.619937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.619937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.619937 (E_RNA) where: Base-Base interactions energy: -571.759 where: short stacking energy: -237.610 Base-Backbone interact. energy: -0.769 local terms energy: -236.091642 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -53.788 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: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -835.317996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.317996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.317996 (E_RNA) where: Base-Base interactions energy: -584.242 where: short stacking energy: -252.256 Base-Backbone interact. energy: -0.901 local terms energy: -250.175490 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -67.983 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: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -714.781412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.781412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.781412 (E_RNA) where: Base-Base interactions energy: -476.737 where: short stacking energy: -214.551 Base-Backbone interact. energy: -0.072 local terms energy: -237.972230 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -598.508850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.508850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.508850 (E_RNA) where: Base-Base interactions energy: -371.537 where: short stacking energy: -178.181 Base-Backbone interact. energy: -0.112 local terms energy: -226.859174 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -507.871436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.871436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.871436 (E_RNA) where: Base-Base interactions energy: -315.758 where: short stacking energy: -159.755 Base-Backbone interact. energy: 0.212 local terms energy: -192.325370 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -31.826 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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -227.720705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.720705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.720705 (E_RNA) where: Base-Base interactions energy: -70.583 where: short stacking energy: -67.945 Base-Backbone interact. energy: 0.842 local terms energy: -157.979415 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: 1.403 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: 351 Temperature: 0.900000 Total energy: -1042.880649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.880649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.880649 (E_RNA) where: Base-Base interactions energy: -746.633 where: short stacking energy: -295.154 Base-Backbone interact. energy: -1.253 local terms energy: -294.994618 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -90.589 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: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1005.790447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.790447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.790447 (E_RNA) where: Base-Base interactions energy: -718.748 where: short stacking energy: -292.433 Base-Backbone interact. energy: -0.248 local terms energy: -286.795157 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -82.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -911.119521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.119521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.119521 (E_RNA) where: Base-Base interactions energy: -643.349 where: short stacking energy: -272.930 Base-Backbone interact. energy: -3.330 local terms energy: -264.441106 where: bonds (distance) C4'-P energy: -54.374 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -73.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -936.463973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.463973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.463973 (E_RNA) where: Base-Base interactions energy: -659.185 where: short stacking energy: -280.533 Base-Backbone interact. energy: 0.117 local terms energy: -277.396653 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -85.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -850.876672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.876672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.876672 (E_RNA) where: Base-Base interactions energy: -579.374 where: short stacking energy: -262.230 Base-Backbone interact. energy: -0.501 local terms energy: -271.002585 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -74.791 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -817.592045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.592045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.592045 (E_RNA) where: Base-Base interactions energy: -558.423 where: short stacking energy: -242.058 Base-Backbone interact. energy: 0.308 local terms energy: -259.476723 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -71.757 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: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -691.892198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.892198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.892198 (E_RNA) where: Base-Base interactions energy: -456.091 where: short stacking energy: -208.457 Base-Backbone interact. energy: 0.578 local terms energy: -236.379176 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -623.669169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.669169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.669169 (E_RNA) where: Base-Base interactions energy: -396.606 where: short stacking energy: -194.619 Base-Backbone interact. energy: -0.447 local terms energy: -226.616032 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -548.612178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.612178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.612178 (E_RNA) where: Base-Base interactions energy: -333.910 where: short stacking energy: -167.867 Base-Backbone interact. energy: 1.560 local terms energy: -216.261514 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -244.575145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.575145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.575145 (E_RNA) where: Base-Base interactions energy: -92.161 where: short stacking energy: -82.465 Base-Backbone interact. energy: -2.018 local terms energy: -150.396160 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: 7.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1029.067053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.067053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.067053 (E_RNA) where: Base-Base interactions energy: -728.536 where: short stacking energy: -299.576 Base-Backbone interact. energy: 1.901 local terms energy: -302.432135 where: bonds (distance) C4'-P energy: -58.771 bonds (distance) P-C4' energy: -60.609 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -83.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1043.428830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.428830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.428830 (E_RNA) where: Base-Base interactions energy: -737.338 where: short stacking energy: -291.660 Base-Backbone interact. energy: -0.107 local terms energy: -305.983732 where: bonds (distance) C4'-P energy: -55.936 bonds (distance) P-C4' energy: -62.657 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -87.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -968.063107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.063107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.063107 (E_RNA) where: Base-Base interactions energy: -656.580 where: short stacking energy: -301.817 Base-Backbone interact. energy: 1.145 local terms energy: -312.627566 where: bonds (distance) C4'-P energy: -61.909 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -89.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -907.067995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.067995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.067995 (E_RNA) where: Base-Base interactions energy: -623.410 where: short stacking energy: -257.734 Base-Backbone interact. energy: -0.660 local terms energy: -282.998629 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -44.910 tors. eta vs tors. theta energy: -75.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -823.026289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.026289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.026289 (E_RNA) where: Base-Base interactions energy: -550.090 where: short stacking energy: -232.798 Base-Backbone interact. energy: 0.230 local terms energy: -273.166575 where: bonds (distance) C4'-P energy: -56.948 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -64.094 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: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -839.189326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.189326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.189326 (E_RNA) where: Base-Base interactions energy: -558.058 where: short stacking energy: -245.418 Base-Backbone interact. energy: -0.833 local terms energy: -280.298285 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -73.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -680.480803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.480803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.480803 (E_RNA) where: Base-Base interactions energy: -441.668 where: short stacking energy: -194.677 Base-Backbone interact. energy: 0.666 local terms energy: -239.478649 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -596.399693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.399693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.399693 (E_RNA) where: Base-Base interactions energy: -370.571 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.019 local terms energy: -225.809589 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -545.466032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.466032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.466032 (E_RNA) where: Base-Base interactions energy: -350.807 where: short stacking energy: -162.437 Base-Backbone interact. energy: 3.289 local terms energy: -197.948174 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -33.781 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: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -241.191422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.191422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.191422 (E_RNA) where: Base-Base interactions energy: -75.753 where: short stacking energy: -67.936 Base-Backbone interact. energy: -1.675 local terms energy: -163.763622 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: 7.068 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: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1041.623725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.623725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.623725 (E_RNA) where: Base-Base interactions energy: -737.570 where: short stacking energy: -290.697 Base-Backbone interact. energy: -0.369 local terms energy: -303.684606 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -64.090 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -83.262 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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1033.432374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.432374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.432374 (E_RNA) where: Base-Base interactions energy: -735.173 where: short stacking energy: -288.573 Base-Backbone interact. energy: -1.519 local terms energy: -296.740584 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -87.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -947.474909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.474909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.474909 (E_RNA) where: Base-Base interactions energy: -651.724 where: short stacking energy: -270.382 Base-Backbone interact. energy: -1.102 local terms energy: -294.649409 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -74.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -870.526850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.526850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.526850 (E_RNA) where: Base-Base interactions energy: -607.752 where: short stacking energy: -259.267 Base-Backbone interact. energy: 0.281 local terms energy: -263.055851 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -66.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -864.997767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.997767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.997767 (E_RNA) where: Base-Base interactions energy: -592.042 where: short stacking energy: -242.302 Base-Backbone interact. energy: 0.932 local terms energy: -273.887933 where: bonds (distance) C4'-P energy: -56.907 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -60.751 flat angles P-C4'-P energy: -44.009 tors. eta vs tors. theta energy: -68.242 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: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -827.285891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.285891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.285891 (E_RNA) where: Base-Base interactions energy: -565.419 where: short stacking energy: -241.631 Base-Backbone interact. energy: 1.317 local terms energy: -263.183985 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -70.894 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: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -677.450303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.450303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.450303 (E_RNA) where: Base-Base interactions energy: -430.250 where: short stacking energy: -207.567 Base-Backbone interact. energy: -0.392 local terms energy: -246.807909 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -592.683185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.683185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.683185 (E_RNA) where: Base-Base interactions energy: -379.173 where: short stacking energy: -181.234 Base-Backbone interact. energy: -1.231 local terms energy: -212.279947 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -593.634953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.634953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634953 (E_RNA) where: Base-Base interactions energy: -367.773 where: short stacking energy: -176.834 Base-Backbone interact. energy: 0.482 local terms energy: -226.344165 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -37.150 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: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -236.341002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.341002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.341002 (E_RNA) where: Base-Base interactions energy: -82.766 where: short stacking energy: -58.735 Base-Backbone interact. energy: -1.844 local terms energy: -151.730338 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -61.140 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: 15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1015.143133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.143133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.143133 (E_RNA) where: Base-Base interactions energy: -714.230 where: short stacking energy: -290.940 Base-Backbone interact. energy: -0.599 local terms energy: -300.314087 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -60.377 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -86.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1041.136333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.136333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.136333 (E_RNA) where: Base-Base interactions energy: -733.831 where: short stacking energy: -298.205 Base-Backbone interact. energy: -2.164 local terms energy: -305.141368 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -46.962 tors. eta vs tors. theta energy: -89.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -993.072042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.072042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.072042 (E_RNA) where: Base-Base interactions energy: -672.511 where: short stacking energy: -286.544 Base-Backbone interact. energy: -0.156 local terms energy: -320.404454 where: bonds (distance) C4'-P energy: -60.707 bonds (distance) P-C4' energy: -63.496 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -47.526 tors. eta vs tors. theta energy: -85.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -863.976534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.976534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.976534 (E_RNA) where: Base-Base interactions energy: -604.031 where: short stacking energy: -255.539 Base-Backbone interact. energy: -1.391 local terms energy: -258.554862 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -69.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -849.325692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.325692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.325692 (E_RNA) where: Base-Base interactions energy: -589.274 where: short stacking energy: -253.710 Base-Backbone interact. energy: -0.881 local terms energy: -259.169941 where: bonds (distance) C4'-P energy: -59.465 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -63.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -818.846564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.846564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.846564 (E_RNA) where: Base-Base interactions energy: -568.648 where: short stacking energy: -245.204 Base-Backbone interact. energy: -3.227 local terms energy: -246.971242 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -674.467549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.467549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.467549 (E_RNA) where: Base-Base interactions energy: -451.713 where: short stacking energy: -206.306 Base-Backbone interact. energy: -0.384 local terms energy: -222.370679 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -25.748 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: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -597.796311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.796311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.796311 (E_RNA) where: Base-Base interactions energy: -380.923 where: short stacking energy: -187.932 Base-Backbone interact. energy: -0.353 local terms energy: -216.519736 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -530.186906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.186906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.186906 (E_RNA) where: Base-Base interactions energy: -316.764 where: short stacking energy: -152.193 Base-Backbone interact. energy: 2.509 local terms energy: -215.931832 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -39.604 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: 354 Temperature: 1.350000 Total energy: -255.011782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.011782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.011782 (E_RNA) where: Base-Base interactions energy: -101.120 where: short stacking energy: -72.753 Base-Backbone interact. energy: 2.661 local terms energy: -156.552926 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1042.608021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.608021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.608021 (E_RNA) where: Base-Base interactions energy: -737.960 where: short stacking energy: -306.014 Base-Backbone interact. energy: 2.463 local terms energy: -307.111192 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -86.362 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1033.402699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.402699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.402699 (E_RNA) where: Base-Base interactions energy: -730.648 where: short stacking energy: -284.723 Base-Backbone interact. energy: -1.287 local terms energy: -301.467529 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -57.457 flat angles C4'-P-C4' energy: -69.128 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -86.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -966.821879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.821879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.821879 (E_RNA) where: Base-Base interactions energy: -665.060 where: short stacking energy: -294.864 Base-Backbone interact. energy: 0.749 local terms energy: -302.511103 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -65.677 flat angles P-C4'-P energy: -44.557 tors. eta vs tors. theta energy: -84.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -886.213961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.213961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.213961 (E_RNA) where: Base-Base interactions energy: -608.619 where: short stacking energy: -259.827 Base-Backbone interact. energy: -0.033 local terms energy: -277.562047 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -59.614 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -71.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -878.365721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.365721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.365721 (E_RNA) where: Base-Base interactions energy: -598.798 where: short stacking energy: -260.492 Base-Backbone interact. energy: -0.401 local terms energy: -279.166434 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -75.000 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: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -701.964557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.964557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.964557 (E_RNA) where: Base-Base interactions energy: -452.234 where: short stacking energy: -202.453 Base-Backbone interact. energy: -0.431 local terms energy: -249.299573 where: bonds (distance) C4'-P energy: -54.268 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -796.714661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.714661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.714661 (E_RNA) where: Base-Base interactions energy: -545.633 where: short stacking energy: -242.499 Base-Backbone interact. energy: -1.937 local terms energy: -249.144641 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -73.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -573.140091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.140091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.140091 (E_RNA) where: Base-Base interactions energy: -371.881 where: short stacking energy: -180.308 Base-Backbone interact. energy: -0.146 local terms energy: -201.112657 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -528.431837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.431837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.431837 (E_RNA) where: Base-Base interactions energy: -329.502 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.283 local terms energy: -198.646216 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -30.385 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: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -252.424260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.424260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.424260 (E_RNA) where: Base-Base interactions energy: -102.499 where: short stacking energy: -86.411 Base-Backbone interact. energy: -0.721 local terms energy: -149.204705 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: 15.168 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: 356 Temperature: 0.900000 Total energy: -1042.905832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.905832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.905832 (E_RNA) where: Base-Base interactions energy: -762.699 where: short stacking energy: -299.181 Base-Backbone interact. energy: -0.436 local terms energy: -279.771156 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -85.683 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: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1002.357650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.357650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.357650 (E_RNA) where: Base-Base interactions energy: -704.963 where: short stacking energy: -269.334 Base-Backbone interact. energy: -0.046 local terms energy: -297.348130 where: bonds (distance) C4'-P energy: -55.178 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -89.972 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: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -976.335619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.335619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.335619 (E_RNA) where: Base-Base interactions energy: -694.957 where: short stacking energy: -294.641 Base-Backbone interact. energy: 0.086 local terms energy: -281.465108 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -90.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -884.319738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.319738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.319738 (E_RNA) where: Base-Base interactions energy: -626.240 where: short stacking energy: -275.658 Base-Backbone interact. energy: 1.204 local terms energy: -259.284036 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -72.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -858.383707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.383707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.383707 (E_RNA) where: Base-Base interactions energy: -601.365 where: short stacking energy: -259.840 Base-Backbone interact. energy: -1.371 local terms energy: -255.647193 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -58.646 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -66.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -692.728867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.728867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.728867 (E_RNA) where: Base-Base interactions energy: -448.052 where: short stacking energy: -205.089 Base-Backbone interact. energy: -0.407 local terms energy: -244.269361 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -57.030 flat angles P-C4'-P energy: -29.958 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: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -835.585941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.585941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.585941 (E_RNA) where: Base-Base interactions energy: -578.619 where: short stacking energy: -237.340 Base-Backbone interact. energy: -1.140 local terms energy: -255.827888 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -74.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -583.457501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.457501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.457501 (E_RNA) where: Base-Base interactions energy: -375.263 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.473 local terms energy: -207.720824 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -28.307 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: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -459.723858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.723858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.723858 (E_RNA) where: Base-Base interactions energy: -274.560 where: short stacking energy: -142.412 Base-Backbone interact. energy: 0.075 local terms energy: -185.238972 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -28.575 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: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -228.705530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.705530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.705530 (E_RNA) where: Base-Base interactions energy: -94.261 where: short stacking energy: -83.394 Base-Backbone interact. energy: -0.340 local terms energy: -134.105100 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: 7.457 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: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1050.085129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.085129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.085129 (E_RNA) where: Base-Base interactions energy: -738.251 where: short stacking energy: -300.603 Base-Backbone interact. energy: -0.613 local terms energy: -311.221304 where: bonds (distance) C4'-P energy: -61.081 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -67.435 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -93.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1014.342976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.342976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.342976 (E_RNA) where: Base-Base interactions energy: -711.906 where: short stacking energy: -295.520 Base-Backbone interact. energy: -0.659 local terms energy: -301.777889 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -68.365 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -89.614 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: 357 Temperature: 1.000000 Total energy: -991.778189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.778189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.778189 (E_RNA) where: Base-Base interactions energy: -709.538 where: short stacking energy: -307.085 Base-Backbone interact. energy: -1.510 local terms energy: -280.730516 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -88.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -905.656329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.656329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.656329 (E_RNA) where: Base-Base interactions energy: -635.487 where: short stacking energy: -265.347 Base-Backbone interact. energy: -0.996 local terms energy: -269.173280 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -61.773 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -78.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -886.148038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.148038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.148038 (E_RNA) where: Base-Base interactions energy: -610.712 where: short stacking energy: -269.382 Base-Backbone interact. energy: -1.115 local terms energy: -274.321089 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -77.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -840.274458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.274458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.274458 (E_RNA) where: Base-Base interactions energy: -574.340 where: short stacking energy: -252.975 Base-Backbone interact. energy: -0.443 local terms energy: -265.491768 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -74.763 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: 357 Temperature: 1.200000 Total energy: -647.230705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.230705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.230705 (E_RNA) where: Base-Base interactions energy: -424.120 where: short stacking energy: -195.307 Base-Backbone interact. energy: -0.586 local terms energy: -222.524966 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -564.091589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.091589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.091589 (E_RNA) where: Base-Base interactions energy: -359.471 where: short stacking energy: -177.443 Base-Backbone interact. energy: -0.900 local terms energy: -203.721080 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -32.349 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: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -449.901506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.901506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.901506 (E_RNA) where: Base-Base interactions energy: -255.033 where: short stacking energy: -143.742 Base-Backbone interact. energy: -1.761 local terms energy: -193.108070 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -260.609446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.609446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.609446 (E_RNA) where: Base-Base interactions energy: -75.797 where: short stacking energy: -64.522 Base-Backbone interact. energy: -0.590 local terms energy: -184.221801 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1057.268458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.268458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.268458 (E_RNA) where: Base-Base interactions energy: -728.736 where: short stacking energy: -299.457 Base-Backbone interact. energy: -0.319 local terms energy: -328.214059 where: bonds (distance) C4'-P energy: -63.266 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -69.999 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -93.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1002.269830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.269830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.269830 (E_RNA) where: Base-Base interactions energy: -717.180 where: short stacking energy: -289.620 Base-Backbone interact. energy: -0.918 local terms energy: -284.172264 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -89.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -905.947106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.947106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.947106 (E_RNA) where: Base-Base interactions energy: -632.218 where: short stacking energy: -271.529 Base-Backbone interact. energy: -1.289 local terms energy: -272.440488 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -68.822 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: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -973.784317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.784317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.784317 (E_RNA) where: Base-Base interactions energy: -687.091 where: short stacking energy: -293.629 Base-Backbone interact. energy: -0.303 local terms energy: -286.389592 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -65.984 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -83.696 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: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -869.830069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.830069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.830069 (E_RNA) where: Base-Base interactions energy: -618.405 where: short stacking energy: -257.824 Base-Backbone interact. energy: 0.309 local terms energy: -251.734644 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -61.922 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -74.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -822.875577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.875577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.875577 (E_RNA) where: Base-Base interactions energy: -553.525 where: short stacking energy: -248.270 Base-Backbone interact. energy: -0.399 local terms energy: -268.951770 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -663.581979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.581979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.581979 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -197.805 Base-Backbone interact. energy: 1.015 local terms energy: -235.041995 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -610.825536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.825536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.825536 (E_RNA) where: Base-Base interactions energy: -390.874 where: short stacking energy: -183.866 Base-Backbone interact. energy: -0.373 local terms energy: -219.579107 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -447.927940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.927940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.927940 (E_RNA) where: Base-Base interactions energy: -277.778 where: short stacking energy: -143.636 Base-Backbone interact. energy: 0.744 local terms energy: -170.894018 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -60.570 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -23.179 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: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -230.087302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.087302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.087302 (E_RNA) where: Base-Base interactions energy: -79.454 where: short stacking energy: -69.581 Base-Backbone interact. energy: 0.536 local terms energy: -151.169097 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: 5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1060.031063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.031063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.031063 (E_RNA) where: Base-Base interactions energy: -763.043 where: short stacking energy: -317.149 Base-Backbone interact. energy: -0.196 local terms energy: -296.792122 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -92.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1006.334300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.334300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.334300 (E_RNA) where: Base-Base interactions energy: -705.378 where: short stacking energy: -287.313 Base-Backbone interact. energy: -0.840 local terms energy: -300.117051 where: bonds (distance) C4'-P energy: -61.017 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -66.039 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -81.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -901.824669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.824669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.824669 (E_RNA) where: Base-Base interactions energy: -626.031 where: short stacking energy: -263.434 Base-Backbone interact. energy: -1.433 local terms energy: -274.360303 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -68.573 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: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -963.138864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.138864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.138864 (E_RNA) where: Base-Base interactions energy: -678.977 where: short stacking energy: -286.058 Base-Backbone interact. energy: -2.363 local terms energy: -281.798401 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -78.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -862.356771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.356771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.356771 (E_RNA) where: Base-Base interactions energy: -595.362 where: short stacking energy: -258.066 Base-Backbone interact. energy: -1.118 local terms energy: -265.877542 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -74.987 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: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -815.154081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.154081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.154081 (E_RNA) where: Base-Base interactions energy: -561.150 where: short stacking energy: -219.990 Base-Backbone interact. energy: -1.397 local terms energy: -252.607489 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -61.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -624.470645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.470645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.470645 (E_RNA) where: Base-Base interactions energy: -406.287 where: short stacking energy: -168.063 Base-Backbone interact. energy: 0.340 local terms energy: -218.523438 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -614.667267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.667267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.667267 (E_RNA) where: Base-Base interactions energy: -383.551 where: short stacking energy: -187.009 Base-Backbone interact. energy: -2.022 local terms energy: -229.094382 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -479.263428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.263428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.263428 (E_RNA) where: Base-Base interactions energy: -283.478 where: short stacking energy: -130.291 Base-Backbone interact. energy: 1.197 local terms energy: -196.982469 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -237.884793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.884793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.884793 (E_RNA) where: Base-Base interactions energy: -83.142 where: short stacking energy: -72.655 Base-Backbone interact. energy: 1.717 local terms energy: -156.459831 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: 0.278 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: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1059.080924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.080924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.080924 (E_RNA) where: Base-Base interactions energy: -754.461 where: short stacking energy: -300.531 Base-Backbone interact. energy: 0.869 local terms energy: -305.488545 where: bonds (distance) C4'-P energy: -55.768 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -90.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1004.917320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.917320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.917320 (E_RNA) where: Base-Base interactions energy: -713.427 where: short stacking energy: -286.776 Base-Backbone interact. energy: -0.998 local terms energy: -290.493101 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -85.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -954.996620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.996620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.996620 (E_RNA) where: Base-Base interactions energy: -675.754 where: short stacking energy: -295.235 Base-Backbone interact. energy: -0.502 local terms energy: -278.740855 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -83.885 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: 360 Temperature: 1.050000 Total energy: -892.396177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.396177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.396177 (E_RNA) where: Base-Base interactions energy: -621.235 where: short stacking energy: -253.849 Base-Backbone interact. energy: -0.793 local terms energy: -270.367896 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -62.103 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -63.332 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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -830.397913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.397913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.397913 (E_RNA) where: Base-Base interactions energy: -580.006 where: short stacking energy: -243.535 Base-Backbone interact. energy: -0.952 local terms energy: -249.440099 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -68.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -798.467270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.467270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.467270 (E_RNA) where: Base-Base interactions energy: -544.287 where: short stacking energy: -241.100 Base-Backbone interact. energy: -0.547 local terms energy: -253.632853 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -69.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -645.735246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.735246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.735246 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -207.311 Base-Backbone interact. energy: -1.060 local terms energy: -215.165488 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -595.095064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.095064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.095064 (E_RNA) where: Base-Base interactions energy: -390.485 where: short stacking energy: -167.566 Base-Backbone interact. energy: -2.036 local terms energy: -202.573550 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -512.801805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.801805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.801805 (E_RNA) where: Base-Base interactions energy: -331.350 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.442 local terms energy: -181.009772 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -255.535914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.535914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.535914 (E_RNA) where: Base-Base interactions energy: -103.311 where: short stacking energy: -74.659 Base-Backbone interact. energy: -1.981 local terms energy: -150.244114 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: 4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1058.085808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.085808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.085808 (E_RNA) where: Base-Base interactions energy: -756.873 where: short stacking energy: -307.440 Base-Backbone interact. energy: -0.437 local terms energy: -300.775975 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -93.160 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: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -990.010825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.010825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.010825 (E_RNA) where: Base-Base interactions energy: -689.327 where: short stacking energy: -281.582 Base-Backbone interact. energy: 1.438 local terms energy: -302.122175 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -67.545 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -87.946 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: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -973.494136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.494136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.494136 (E_RNA) where: Base-Base interactions energy: -685.303 where: short stacking energy: -290.439 Base-Backbone interact. energy: -2.037 local terms energy: -286.154208 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -59.281 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -87.081 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: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -866.300809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.300809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.300809 (E_RNA) where: Base-Base interactions energy: -595.657 where: short stacking energy: -258.287 Base-Backbone interact. energy: -1.134 local terms energy: -269.509820 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -57.031 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -67.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -858.917079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.917079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.917079 (E_RNA) where: Base-Base interactions energy: -584.880 where: short stacking energy: -239.542 Base-Backbone interact. energy: -1.230 local terms energy: -272.806913 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -66.163 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -789.863772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.863772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.863772 (E_RNA) where: Base-Base interactions energy: -521.736 where: short stacking energy: -234.812 Base-Backbone interact. energy: -0.721 local terms energy: -267.407356 where: bonds (distance) C4'-P energy: -57.725 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -61.650 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: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -654.096674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.096674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.096674 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -196.592 Base-Backbone interact. energy: -1.563 local terms energy: -221.371200 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -42.285 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: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -607.941483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.941483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.941483 (E_RNA) where: Base-Base interactions energy: -398.609 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.625 local terms energy: -208.707201 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -480.959739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.959739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.959739 (E_RNA) where: Base-Base interactions energy: -296.073 where: short stacking energy: -130.253 Base-Backbone interact. energy: 0.482 local terms energy: -185.368825 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -235.442356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.442356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.442356 (E_RNA) where: Base-Base interactions energy: -84.438 where: short stacking energy: -69.871 Base-Backbone interact. energy: -1.226 local terms energy: -149.778344 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: 11.066 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: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1050.748123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.748123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.748123 (E_RNA) where: Base-Base interactions energy: -740.587 where: short stacking energy: -313.898 Base-Backbone interact. energy: 0.855 local terms energy: -311.015726 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -66.981 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -92.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1008.089356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.089356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.089356 (E_RNA) where: Base-Base interactions energy: -709.756 where: short stacking energy: -281.423 Base-Backbone interact. energy: -0.587 local terms energy: -297.746246 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -61.012 flat angles C4'-P-C4' energy: -63.803 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -85.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -973.289004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.289004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.289004 (E_RNA) where: Base-Base interactions energy: -687.445 where: short stacking energy: -303.074 Base-Backbone interact. energy: -1.146 local terms energy: -284.698007 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -85.721 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: 362 Temperature: 1.050000 Total energy: -900.548662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.548662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.548662 (E_RNA) where: Base-Base interactions energy: -625.176 where: short stacking energy: -251.138 Base-Backbone interact. energy: 0.806 local terms energy: -276.177942 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -75.424 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: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -829.155250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.155250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.155250 (E_RNA) where: Base-Base interactions energy: -571.073 where: short stacking energy: -240.334 Base-Backbone interact. energy: -1.149 local terms energy: -256.932881 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -827.122542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.122542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.122542 (E_RNA) where: Base-Base interactions energy: -569.438 where: short stacking energy: -243.576 Base-Backbone interact. energy: -0.607 local terms energy: -257.077828 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -62.517 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: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -589.366582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.366582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.366582 (E_RNA) where: Base-Base interactions energy: -369.184 where: short stacking energy: -173.472 Base-Backbone interact. energy: -1.695 local terms energy: -218.487618 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -579.492683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.492683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.492683 (E_RNA) where: Base-Base interactions energy: -379.782 where: short stacking energy: -166.539 Base-Backbone interact. energy: -2.474 local terms energy: -197.236267 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -490.445986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.445986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.445986 (E_RNA) where: Base-Base interactions energy: -296.828 where: short stacking energy: -148.731 Base-Backbone interact. energy: 1.280 local terms energy: -194.897532 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -33.204 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: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -253.203776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.203776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.203776 (E_RNA) where: Base-Base interactions energy: -97.103 where: short stacking energy: -60.749 Base-Backbone interact. energy: -0.895 local terms energy: -155.206285 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: 11.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1059.380859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.380859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.380859 (E_RNA) where: Base-Base interactions energy: -744.937 where: short stacking energy: -309.853 Base-Backbone interact. energy: -0.631 local terms energy: -313.812352 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -66.835 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -92.943 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -993.786187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.786187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.786187 (E_RNA) where: Base-Base interactions energy: -687.160 where: short stacking energy: -297.551 Base-Backbone interact. energy: -1.202 local terms energy: -305.424316 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -59.712 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -86.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -974.505452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.505452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.505452 (E_RNA) where: Base-Base interactions energy: -695.713 where: short stacking energy: -275.623 Base-Backbone interact. energy: -1.055 local terms energy: -277.737813 where: bonds (distance) C4'-P energy: -60.495 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -83.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -894.882983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.882983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.882983 (E_RNA) where: Base-Base interactions energy: -650.400 where: short stacking energy: -250.844 Base-Backbone interact. energy: -0.437 local terms energy: -244.045935 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -65.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -835.189363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.189363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.189363 (E_RNA) where: Base-Base interactions energy: -565.800 where: short stacking energy: -254.075 Base-Backbone interact. energy: -1.080 local terms energy: -268.308984 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -77.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -829.530230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.530230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.530230 (E_RNA) where: Base-Base interactions energy: -585.838 where: short stacking energy: -247.334 Base-Backbone interact. energy: 0.678 local terms energy: -244.370000 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -67.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -621.387417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.387417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.387417 (E_RNA) where: Base-Base interactions energy: -387.999 where: short stacking energy: -190.418 Base-Backbone interact. energy: 2.893 local terms energy: -236.282313 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -53.730 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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -490.148069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.148069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.148069 (E_RNA) where: Base-Base interactions energy: -297.248 where: short stacking energy: -147.999 Base-Backbone interact. energy: 1.454 local terms energy: -194.354857 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -537.050103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.050103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.050103 (E_RNA) where: Base-Base interactions energy: -348.537 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.939 local terms energy: -187.574370 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -251.823769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.823769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.823769 (E_RNA) where: Base-Base interactions energy: -105.105 where: short stacking energy: -74.362 Base-Backbone interact. energy: 2.766 local terms energy: -149.484814 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: 10.261 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: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1069.648694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.648694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.648694 (E_RNA) where: Base-Base interactions energy: -757.545 where: short stacking energy: -303.733 Base-Backbone interact. energy: -0.526 local terms energy: -311.577890 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -65.849 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -97.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -998.180919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.180919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.180919 (E_RNA) where: Base-Base interactions energy: -699.631 where: short stacking energy: -298.527 Base-Backbone interact. energy: -0.739 local terms energy: -297.810245 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -46.106 tors. eta vs tors. theta energy: -85.607 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -953.789183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.789183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.789183 (E_RNA) where: Base-Base interactions energy: -675.114 where: short stacking energy: -278.260 Base-Backbone interact. energy: -1.186 local terms energy: -277.489172 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -80.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -970.739081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.739081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.739081 (E_RNA) where: Base-Base interactions energy: -694.400 where: short stacking energy: -275.041 Base-Backbone interact. energy: -1.689 local terms energy: -274.650841 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -60.318 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -81.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -859.816474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.816474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.816474 (E_RNA) where: Base-Base interactions energy: -598.557 where: short stacking energy: -241.355 Base-Backbone interact. energy: -0.922 local terms energy: -260.337253 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -42.967 tors. eta vs tors. theta energy: -59.183 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: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -796.147518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.147518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.147518 (E_RNA) where: Base-Base interactions energy: -539.425 where: short stacking energy: -229.565 Base-Backbone interact. energy: -1.119 local terms energy: -255.603630 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -640.173333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.173333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.173333 (E_RNA) where: Base-Base interactions energy: -408.170 where: short stacking energy: -192.941 Base-Backbone interact. energy: -0.584 local terms energy: -231.419233 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -24.438 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: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -515.959107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.959107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.959107 (E_RNA) where: Base-Base interactions energy: -308.150 where: short stacking energy: -149.312 Base-Backbone interact. energy: -1.097 local terms energy: -206.711883 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -537.680080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.680080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.680080 (E_RNA) where: Base-Base interactions energy: -337.732 where: short stacking energy: -158.641 Base-Backbone interact. energy: 1.338 local terms energy: -201.286575 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -228.900652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.900652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.900652 (E_RNA) where: Base-Base interactions energy: -80.923 where: short stacking energy: -62.709 Base-Backbone interact. energy: 2.939 local terms energy: -150.917375 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: 1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1055.496919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.496919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.496919 (E_RNA) where: Base-Base interactions energy: -739.997 where: short stacking energy: -309.705 Base-Backbone interact. energy: -1.154 local terms energy: -314.346177 where: bonds (distance) C4'-P energy: -59.681 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -64.782 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -93.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1006.646458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.646458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.646458 (E_RNA) where: Base-Base interactions energy: -702.508 where: short stacking energy: -318.543 Base-Backbone interact. energy: -1.610 local terms energy: -302.528058 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -61.425 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -90.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -933.303691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.303691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.303691 (E_RNA) where: Base-Base interactions energy: -654.886 where: short stacking energy: -263.352 Base-Backbone interact. energy: -0.935 local terms energy: -277.482422 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -76.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -957.059416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.059416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.059416 (E_RNA) where: Base-Base interactions energy: -684.705 where: short stacking energy: -280.533 Base-Backbone interact. energy: 1.909 local terms energy: -274.263523 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -64.366 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -82.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -848.022810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.022810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.022810 (E_RNA) where: Base-Base interactions energy: -570.144 where: short stacking energy: -231.857 Base-Backbone interact. energy: -0.424 local terms energy: -277.454448 where: bonds (distance) C4'-P energy: -55.227 bonds (distance) P-C4' energy: -62.343 flat angles C4'-P-C4' energy: -67.157 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -60.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -790.085852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.085852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.085852 (E_RNA) where: Base-Base interactions energy: -532.655 where: short stacking energy: -236.386 Base-Backbone interact. energy: -1.180 local terms energy: -256.250972 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -66.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -615.431836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.431836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.431836 (E_RNA) where: Base-Base interactions energy: -395.174 where: short stacking energy: -185.156 Base-Backbone interact. energy: -0.781 local terms energy: -219.476960 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -539.883670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.883670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.883670 (E_RNA) where: Base-Base interactions energy: -336.224 where: short stacking energy: -178.423 Base-Backbone interact. energy: 3.305 local terms energy: -206.964441 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -26.979 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: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -458.732854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.732854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.732854 (E_RNA) where: Base-Base interactions energy: -267.731 where: short stacking energy: -151.943 Base-Backbone interact. energy: 1.147 local terms energy: -192.149043 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -23.739 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: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -273.978142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.978142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.978142 (E_RNA) where: Base-Base interactions energy: -135.959 where: short stacking energy: -72.947 Base-Backbone interact. energy: 1.971 local terms energy: -139.989513 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: 8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1058.103139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.103139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.103139 (E_RNA) where: Base-Base interactions energy: -745.986 where: short stacking energy: -301.749 Base-Backbone interact. energy: 4.517 local terms energy: -316.633945 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -59.097 flat angles C4'-P-C4' energy: -67.322 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -93.679 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -993.160154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.160154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.160154 (E_RNA) where: Base-Base interactions energy: -689.715 where: short stacking energy: -306.662 Base-Backbone interact. energy: -0.650 local terms energy: -302.795121 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -63.870 flat angles P-C4'-P energy: -47.170 tors. eta vs tors. theta energy: -89.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -993.702892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.702892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.702892 (E_RNA) where: Base-Base interactions energy: -703.171 where: short stacking energy: -288.827 Base-Backbone interact. energy: 0.626 local terms energy: -291.157936 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -59.964 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -88.077 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: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -919.663402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.663402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.663402 (E_RNA) where: Base-Base interactions energy: -645.262 where: short stacking energy: -251.944 Base-Backbone interact. energy: -2.230 local terms energy: -272.171223 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -63.447 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -826.193621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.193621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.193621 (E_RNA) where: Base-Base interactions energy: -560.162 where: short stacking energy: -257.472 Base-Backbone interact. energy: -0.355 local terms energy: -265.676311 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -72.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -827.567453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.567453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.567453 (E_RNA) where: Base-Base interactions energy: -577.320 where: short stacking energy: -229.744 Base-Backbone interact. energy: 0.773 local terms energy: -251.021041 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -58.552 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -53.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -626.574327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.574327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.574327 (E_RNA) where: Base-Base interactions energy: -403.991 where: short stacking energy: -192.777 Base-Backbone interact. energy: -0.167 local terms energy: -222.416366 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -529.134773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.134773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.134773 (E_RNA) where: Base-Base interactions energy: -305.512 where: short stacking energy: -163.478 Base-Backbone interact. energy: -1.230 local terms energy: -222.392412 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -59.137 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -481.877466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.877466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.877466 (E_RNA) where: Base-Base interactions energy: -292.150 where: short stacking energy: -146.692 Base-Backbone interact. energy: -1.620 local terms energy: -188.107378 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -30.043 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: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -293.465356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.465356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.465356 (E_RNA) where: Base-Base interactions energy: -119.694 where: short stacking energy: -79.983 Base-Backbone interact. energy: -0.860 local terms energy: -172.911003 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: 4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1046.493041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.493041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.493041 (E_RNA) where: Base-Base interactions energy: -738.892 where: short stacking energy: -301.655 Base-Backbone interact. energy: -0.479 local terms energy: -307.122173 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -57.755 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -89.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -999.243601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.243601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.243601 (E_RNA) where: Base-Base interactions energy: -709.009 where: short stacking energy: -287.918 Base-Backbone interact. energy: -0.330 local terms energy: -289.904651 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -64.660 flat angles P-C4'-P energy: -41.978 tors. eta vs tors. theta energy: -89.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -996.177380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.177380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.177380 (E_RNA) where: Base-Base interactions energy: -694.656 where: short stacking energy: -290.042 Base-Backbone interact. energy: -2.280 local terms energy: -299.242120 where: bonds (distance) C4'-P energy: -58.264 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -60.374 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -92.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -928.734295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.734295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.734295 (E_RNA) where: Base-Base interactions energy: -657.206 where: short stacking energy: -262.275 Base-Backbone interact. energy: -0.980 local terms energy: -270.548387 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -73.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -837.880709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.880709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.880709 (E_RNA) where: Base-Base interactions energy: -579.811 where: short stacking energy: -249.135 Base-Backbone interact. energy: 0.633 local terms energy: -258.703558 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -65.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -816.501893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.501893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.501893 (E_RNA) where: Base-Base interactions energy: -560.869 where: short stacking energy: -229.020 Base-Backbone interact. energy: -1.205 local terms energy: -254.428431 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -61.202 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: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -619.083213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.083213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.083213 (E_RNA) where: Base-Base interactions energy: -398.731 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.728 local terms energy: -219.624546 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -36.931 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: 367 Temperature: 1.250000 Total energy: -580.198824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.198824 (E_RNA) where: Base-Base interactions energy: -354.399 where: short stacking energy: -170.360 Base-Backbone interact. energy: 1.058 local terms energy: -226.858294 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -63.376 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -464.455903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.455903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.455903 (E_RNA) where: Base-Base interactions energy: -276.180 where: short stacking energy: -149.675 Base-Backbone interact. energy: 0.378 local terms energy: -188.654224 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -22.292 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: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -288.659111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.659111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.659111 (E_RNA) where: Base-Base interactions energy: -138.681 where: short stacking energy: -89.155 Base-Backbone interact. energy: 0.075 local terms energy: -150.053110 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: 11.861 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: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1074.379211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.379211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.379211 (E_RNA) where: Base-Base interactions energy: -753.582 where: short stacking energy: -309.045 Base-Backbone interact. energy: -1.338 local terms energy: -319.460113 where: bonds (distance) C4'-P energy: -62.207 bonds (distance) P-C4' energy: -67.887 flat angles C4'-P-C4' energy: -65.298 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -88.207 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: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1002.994249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.994249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.994249 (E_RNA) where: Base-Base interactions energy: -705.171 where: short stacking energy: -291.959 Base-Backbone interact. energy: -1.127 local terms energy: -296.696172 where: bonds (distance) C4'-P energy: -59.276 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -90.778 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: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1001.007478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.007478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.007478 (E_RNA) where: Base-Base interactions energy: -714.439 where: short stacking energy: -304.903 Base-Backbone interact. energy: 0.501 local terms energy: -287.069633 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -89.456 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: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -935.733985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.733985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.733985 (E_RNA) where: Base-Base interactions energy: -633.887 where: short stacking energy: -254.724 Base-Backbone interact. energy: -1.076 local terms energy: -300.770999 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -56.802 flat angles C4'-P-C4' energy: -68.145 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -80.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -850.035924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.035924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.035924 (E_RNA) where: Base-Base interactions energy: -578.311 where: short stacking energy: -263.074 Base-Backbone interact. energy: 0.249 local terms energy: -271.973757 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -70.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -820.375114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.375114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.375114 (E_RNA) where: Base-Base interactions energy: -566.531 where: short stacking energy: -215.402 Base-Backbone interact. energy: 3.834 local terms energy: -257.678463 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -60.679 flat angles C4'-P-C4' energy: -65.708 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -636.355567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.355567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.355567 (E_RNA) where: Base-Base interactions energy: -428.087 where: short stacking energy: -189.433 Base-Backbone interact. energy: -1.082 local terms energy: -207.187376 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -33.274 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: 368 Temperature: 1.250000 Total energy: -570.744890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.744890 (E_RNA) where: Base-Base interactions energy: -364.826 where: short stacking energy: -179.725 Base-Backbone interact. energy: -1.207 local terms energy: -204.712197 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -481.175422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.175422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.175422 (E_RNA) where: Base-Base interactions energy: -289.450 where: short stacking energy: -138.566 Base-Backbone interact. energy: -1.530 local terms energy: -190.195664 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -27.098 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -281.985720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.985720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.985720 (E_RNA) where: Base-Base interactions energy: -127.263 where: short stacking energy: -79.921 Base-Backbone interact. energy: -0.960 local terms energy: -153.762343 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: 5.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1038.548630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.548630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.548630 (E_RNA) where: Base-Base interactions energy: -741.226 where: short stacking energy: -302.339 Base-Backbone interact. energy: -1.509 local terms energy: -295.813318 where: bonds (distance) C4'-P energy: -57.484 bonds (distance) P-C4' energy: -58.447 flat angles C4'-P-C4' energy: -63.589 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -92.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -992.387988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.387988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.387988 (E_RNA) where: Base-Base interactions energy: -712.503 where: short stacking energy: -292.479 Base-Backbone interact. energy: -0.425 local terms energy: -279.460009 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -87.083 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: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -991.643812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.643812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.643812 (E_RNA) where: Base-Base interactions energy: -695.919 where: short stacking energy: -300.325 Base-Backbone interact. energy: -1.456 local terms energy: -294.269034 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -49.772 tors. eta vs tors. theta energy: -80.430 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: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -901.184178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.184178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.184178 (E_RNA) where: Base-Base interactions energy: -631.372 where: short stacking energy: -250.062 Base-Backbone interact. energy: -0.527 local terms energy: -269.285415 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -77.216 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: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -848.542311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.542311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.542311 (E_RNA) where: Base-Base interactions energy: -571.419 where: short stacking energy: -259.259 Base-Backbone interact. energy: -0.452 local terms energy: -276.671229 where: bonds (distance) C4'-P energy: -56.964 bonds (distance) P-C4' energy: -62.608 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -812.133599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.133599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.133599 (E_RNA) where: Base-Base interactions energy: -585.338 where: short stacking energy: -236.320 Base-Backbone interact. energy: 1.750 local terms energy: -228.546064 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -57.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -650.809067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.809067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.809067 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -197.319 Base-Backbone interact. energy: -0.391 local terms energy: -230.774786 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -554.174643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.174643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.174643 (E_RNA) where: Base-Base interactions energy: -325.629 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.324 local terms energy: -228.222447 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -42.429 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -518.266412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.266412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.266412 (E_RNA) where: Base-Base interactions energy: -330.400 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.611 local terms energy: -187.256005 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -25.623 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: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -287.021520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.021520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.021520 (E_RNA) where: Base-Base interactions energy: -137.946 where: short stacking energy: -74.096 Base-Backbone interact. energy: -0.798 local terms energy: -148.276876 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: 12.148 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: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1044.397876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.397876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.397876 (E_RNA) where: Base-Base interactions energy: -733.131 where: short stacking energy: -301.895 Base-Backbone interact. energy: -0.592 local terms energy: -310.674169 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -66.473 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -94.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -997.597189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.597189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.597189 (E_RNA) where: Base-Base interactions energy: -697.106 where: short stacking energy: -281.480 Base-Backbone interact. energy: -1.803 local terms energy: -298.688424 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -82.570 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: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -989.503390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.503390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.503390 (E_RNA) where: Base-Base interactions energy: -692.565 where: short stacking energy: -300.829 Base-Backbone interact. energy: -1.148 local terms energy: -295.790242 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -64.682 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -88.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -929.668919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.668919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.668919 (E_RNA) where: Base-Base interactions energy: -650.972 where: short stacking energy: -268.843 Base-Backbone interact. energy: -0.668 local terms energy: -278.029753 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -64.659 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -83.304 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: 370 Temperature: 1.100000 Total energy: -866.165578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.165578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.165578 (E_RNA) where: Base-Base interactions energy: -609.190 where: short stacking energy: -255.795 Base-Backbone interact. energy: -1.823 local terms energy: -255.152250 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -61.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -824.381924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.381924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.381924 (E_RNA) where: Base-Base interactions energy: -556.592 where: short stacking energy: -252.780 Base-Backbone interact. energy: -1.311 local terms energy: -266.478534 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -58.771 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -66.828 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: 370 Temperature: 1.200000 Total energy: -551.109107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.109107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.109107 (E_RNA) where: Base-Base interactions energy: -331.267 where: short stacking energy: -173.656 Base-Backbone interact. energy: -0.887 local terms energy: -218.955112 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -39.999 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: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -537.425240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.425240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.425240 (E_RNA) where: Base-Base interactions energy: -332.157 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.553 local terms energy: -204.715721 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -528.671448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.671448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.671448 (E_RNA) where: Base-Base interactions energy: -344.744 where: short stacking energy: -173.020 Base-Backbone interact. energy: -0.391 local terms energy: -183.536526 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -38.659 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: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -304.621368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.621368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.621368 (E_RNA) where: Base-Base interactions energy: -137.265 where: short stacking energy: -73.301 Base-Backbone interact. energy: -0.875 local terms energy: -166.481035 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: 4.554 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: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1052.532315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.532315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.532315 (E_RNA) where: Base-Base interactions energy: -757.591 where: short stacking energy: -300.162 Base-Backbone interact. energy: -1.249 local terms energy: -293.691571 where: bonds (distance) C4'-P energy: -54.278 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -95.423 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -994.434891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.434891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.434891 (E_RNA) where: Base-Base interactions energy: -686.431 where: short stacking energy: -280.802 Base-Backbone interact. energy: -1.196 local terms energy: -306.807688 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -61.025 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -86.961 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: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -973.988347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.988347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.988347 (E_RNA) where: Base-Base interactions energy: -680.300 where: short stacking energy: -289.233 Base-Backbone interact. energy: -1.235 local terms energy: -292.453173 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -66.165 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -87.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -920.924805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.924805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.924805 (E_RNA) where: Base-Base interactions energy: -649.330 where: short stacking energy: -274.943 Base-Backbone interact. energy: -0.842 local terms energy: -270.752499 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -81.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -838.450728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.450728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.450728 (E_RNA) where: Base-Base interactions energy: -590.199 where: short stacking energy: -254.952 Base-Backbone interact. energy: -1.191 local terms energy: -247.060934 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -59.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -824.423291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.423291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.423291 (E_RNA) where: Base-Base interactions energy: -578.122 where: short stacking energy: -240.751 Base-Backbone interact. energy: -1.411 local terms energy: -244.890445 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -67.990 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: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -528.656891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.656891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.656891 (E_RNA) where: Base-Base interactions energy: -333.730 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.232 local terms energy: -194.694698 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -30.497 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: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -542.953533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.953533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.953533 (E_RNA) where: Base-Base interactions energy: -334.542 where: short stacking energy: -172.561 Base-Backbone interact. energy: -1.019 local terms energy: -207.392507 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -43.832 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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -510.447570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.447570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.447570 (E_RNA) where: Base-Base interactions energy: -313.539 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.380 local terms energy: -196.528639 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -326.236900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.236900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.236900 (E_RNA) where: Base-Base interactions energy: -161.598 where: short stacking energy: -100.415 Base-Backbone interact. energy: 1.829 local terms energy: -166.467645 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -25.867 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: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1044.580518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.580518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.580518 (E_RNA) where: Base-Base interactions energy: -739.459 where: short stacking energy: -301.834 Base-Backbone interact. energy: -0.688 local terms energy: -304.433537 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -45.639 tors. eta vs tors. theta energy: -88.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1025.873239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.873239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.873239 (E_RNA) where: Base-Base interactions energy: -726.932 where: short stacking energy: -296.069 Base-Backbone interact. energy: -2.603 local terms energy: -296.338568 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -91.863 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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -980.613794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.613794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.613794 (E_RNA) where: Base-Base interactions energy: -692.262 where: short stacking energy: -297.760 Base-Backbone interact. energy: -1.625 local terms energy: -286.726291 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -65.675 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -82.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -918.059707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.059707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.059707 (E_RNA) where: Base-Base interactions energy: -638.020 where: short stacking energy: -262.429 Base-Backbone interact. energy: 4.583 local terms energy: -284.623287 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -63.115 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -72.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -836.255174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.255174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.255174 (E_RNA) where: Base-Base interactions energy: -591.963 where: short stacking energy: -249.124 Base-Backbone interact. energy: 0.050 local terms energy: -244.342478 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -829.939700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.939700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.939700 (E_RNA) where: Base-Base interactions energy: -578.179 where: short stacking energy: -249.416 Base-Backbone interact. energy: -1.376 local terms energy: -250.384517 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -68.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -555.284513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.284513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.284513 (E_RNA) where: Base-Base interactions energy: -353.558 where: short stacking energy: -179.926 Base-Backbone interact. energy: 1.293 local terms energy: -203.019850 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -537.094218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.094218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.094218 (E_RNA) where: Base-Base interactions energy: -324.746 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.501 local terms energy: -211.847568 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -506.209682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.209682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.209682 (E_RNA) where: Base-Base interactions energy: -318.118 where: short stacking energy: -160.474 Base-Backbone interact. energy: -2.042 local terms energy: -186.049976 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -22.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -306.083810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.083810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.083810 (E_RNA) where: Base-Base interactions energy: -135.563 where: short stacking energy: -86.456 Base-Backbone interact. energy: 0.064 local terms energy: -170.584723 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -8.025 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: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1028.462914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.462914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.462914 (E_RNA) where: Base-Base interactions energy: -725.276 where: short stacking energy: -299.137 Base-Backbone interact. energy: -0.107 local terms energy: -303.080712 where: bonds (distance) C4'-P energy: -55.050 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -87.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1036.337319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.337319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.337319 (E_RNA) where: Base-Base interactions energy: -716.386 where: short stacking energy: -280.165 Base-Backbone interact. energy: -1.918 local terms energy: -318.032842 where: bonds (distance) C4'-P energy: -57.215 bonds (distance) P-C4' energy: -60.204 flat angles C4'-P-C4' energy: -64.473 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -95.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -998.905158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.905158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.905158 (E_RNA) where: Base-Base interactions energy: -687.326 where: short stacking energy: -295.078 Base-Backbone interact. energy: -1.675 local terms energy: -309.903727 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -67.017 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -89.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -897.049709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.049709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.049709 (E_RNA) where: Base-Base interactions energy: -610.202 where: short stacking energy: -265.794 Base-Backbone interact. energy: -0.492 local terms energy: -286.355863 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -77.392 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: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -803.813554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.813554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.813554 (E_RNA) where: Base-Base interactions energy: -558.427 where: short stacking energy: -231.414 Base-Backbone interact. energy: -0.300 local terms energy: -245.087243 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -58.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -826.230343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.230343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.230343 (E_RNA) where: Base-Base interactions energy: -566.741 where: short stacking energy: -231.742 Base-Backbone interact. energy: -0.546 local terms energy: -258.943819 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -531.129978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.129978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.129978 (E_RNA) where: Base-Base interactions energy: -335.001 where: short stacking energy: -176.877 Base-Backbone interact. energy: -0.548 local terms energy: -195.581545 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -31.599 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: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -541.412424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.412424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.412424 (E_RNA) where: Base-Base interactions energy: -318.495 where: short stacking energy: -177.964 Base-Backbone interact. energy: -1.446 local terms energy: -221.471411 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -35.223 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: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -527.615796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.615796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.615796 (E_RNA) where: Base-Base interactions energy: -331.952 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.539 local terms energy: -195.125185 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -310.493234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.493234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.493234 (E_RNA) where: Base-Base interactions energy: -134.234 where: short stacking energy: -78.194 Base-Backbone interact. energy: -1.049 local terms energy: -175.210124 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1049.471668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.471668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.471668 (E_RNA) where: Base-Base interactions energy: -743.494 where: short stacking energy: -307.732 Base-Backbone interact. energy: -0.558 local terms energy: -305.419100 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -94.748 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: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -998.204964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.204964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.204964 (E_RNA) where: Base-Base interactions energy: -701.905 where: short stacking energy: -279.502 Base-Backbone interact. energy: -0.601 local terms energy: -295.698765 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -65.397 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -83.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -976.157372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.157372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.157372 (E_RNA) where: Base-Base interactions energy: -665.357 where: short stacking energy: -286.658 Base-Backbone interact. energy: -1.397 local terms energy: -309.403515 where: bonds (distance) C4'-P energy: -58.523 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -46.735 tors. eta vs tors. theta energy: -85.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -897.707390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.707390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.707390 (E_RNA) where: Base-Base interactions energy: -618.374 where: short stacking energy: -260.530 Base-Backbone interact. energy: -0.139 local terms energy: -279.194551 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -49.282 tors. eta vs tors. theta energy: -80.589 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: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -817.460058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.460058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.460058 (E_RNA) where: Base-Base interactions energy: -561.668 where: short stacking energy: -241.398 Base-Backbone interact. energy: -1.359 local terms energy: -254.433393 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -60.569 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -58.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -818.428268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.428268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.428268 (E_RNA) where: Base-Base interactions energy: -570.746 where: short stacking energy: -248.106 Base-Backbone interact. energy: -1.411 local terms energy: -246.270939 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -64.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -576.060903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.060903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.060903 (E_RNA) where: Base-Base interactions energy: -367.904 where: short stacking energy: -190.797 Base-Backbone interact. energy: 0.248 local terms energy: -208.405039 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -525.329882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.329882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.329882 (E_RNA) where: Base-Base interactions energy: -328.134 where: short stacking energy: -175.478 Base-Backbone interact. energy: -0.496 local terms energy: -196.699782 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -557.030525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.030525 (E_RNA) where: Base-Base interactions energy: -363.441 where: short stacking energy: -157.947 Base-Backbone interact. energy: -1.511 local terms energy: -192.078855 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -294.332032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.332032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.332032 (E_RNA) where: Base-Base interactions energy: -139.932 where: short stacking energy: -97.396 Base-Backbone interact. energy: 0.171 local terms energy: -154.571583 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1047.728365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.728365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.728365 (E_RNA) where: Base-Base interactions energy: -744.853 where: short stacking energy: -288.271 Base-Backbone interact. energy: -1.492 local terms energy: -301.383621 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -62.426 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -93.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1014.295676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.295676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.295676 (E_RNA) where: Base-Base interactions energy: -706.357 where: short stacking energy: -319.386 Base-Backbone interact. energy: -2.049 local terms energy: -305.889486 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -62.810 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -96.993 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: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -986.648480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.648480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.648480 (E_RNA) where: Base-Base interactions energy: -688.789 where: short stacking energy: -286.567 Base-Backbone interact. energy: -1.170 local terms energy: -296.689295 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -89.765 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: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -863.259462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.259462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.259462 (E_RNA) where: Base-Base interactions energy: -604.997 where: short stacking energy: -250.825 Base-Backbone interact. energy: -0.181 local terms energy: -258.081541 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -63.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -868.248993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.248993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.248993 (E_RNA) where: Base-Base interactions energy: -597.809 where: short stacking energy: -252.509 Base-Backbone interact. energy: -0.809 local terms energy: -269.631340 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -67.660 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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -811.991538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.991538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.991538 (E_RNA) where: Base-Base interactions energy: -563.188 where: short stacking energy: -234.840 Base-Backbone interact. energy: 0.281 local terms energy: -249.084123 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -62.271 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -57.138 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: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -532.478793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.478793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.478793 (E_RNA) where: Base-Base interactions energy: -322.766 where: short stacking energy: -158.349 Base-Backbone interact. energy: -2.081 local terms energy: -207.631643 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -551.221661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.221661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.221661 (E_RNA) where: Base-Base interactions energy: -358.649 where: short stacking energy: -165.387 Base-Backbone interact. energy: 0.419 local terms energy: -192.992056 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -27.117 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: 375 Temperature: 1.300000 Total energy: -536.674386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.674386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.674386 (E_RNA) where: Base-Base interactions energy: -338.075 where: short stacking energy: -176.083 Base-Backbone interact. energy: 4.655 local terms energy: -203.254994 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -28.723 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: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -298.682845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.682845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.682845 (E_RNA) where: Base-Base interactions energy: -127.441 where: short stacking energy: -68.470 Base-Backbone interact. energy: -0.784 local terms energy: -170.456889 where: bonds (distance) C4'-P energy: -56.515 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: 0.808 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: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1045.957625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.957625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.957625 (E_RNA) where: Base-Base interactions energy: -727.946 where: short stacking energy: -296.651 Base-Backbone interact. energy: -0.476 local terms energy: -317.535460 where: bonds (distance) C4'-P energy: -60.824 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -95.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1023.024119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.024119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.024119 (E_RNA) where: Base-Base interactions energy: -713.585 where: short stacking energy: -313.402 Base-Backbone interact. energy: -2.125 local terms energy: -307.314237 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -90.073 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: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -981.157323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.157323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.157323 (E_RNA) where: Base-Base interactions energy: -709.770 where: short stacking energy: -293.649 Base-Backbone interact. energy: -1.696 local terms energy: -269.691567 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -65.184 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -82.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -879.385822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.385822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.385822 (E_RNA) where: Base-Base interactions energy: -617.984 where: short stacking energy: -243.468 Base-Backbone interact. energy: -1.754 local terms energy: -259.647534 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -60.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -838.098071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.098071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.098071 (E_RNA) where: Base-Base interactions energy: -584.826 where: short stacking energy: -249.987 Base-Backbone interact. energy: -2.905 local terms energy: -250.367714 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -70.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -844.893962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.893962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.893962 (E_RNA) where: Base-Base interactions energy: -586.937 where: short stacking energy: -259.697 Base-Backbone interact. energy: -1.137 local terms energy: -256.820131 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -73.524 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: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -580.945135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.945135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945135 (E_RNA) where: Base-Base interactions energy: -383.389 where: short stacking energy: -193.809 Base-Backbone interact. energy: 0.092 local terms energy: -197.648554 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -485.177457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.177457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.177457 (E_RNA) where: Base-Base interactions energy: -288.581 where: short stacking energy: -133.308 Base-Backbone interact. energy: -2.249 local terms energy: -194.347789 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -547.244205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.244205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.244205 (E_RNA) where: Base-Base interactions energy: -338.182 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.936 local terms energy: -208.125862 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -286.453923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.453923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.453923 (E_RNA) where: Base-Base interactions energy: -136.830 where: short stacking energy: -83.664 Base-Backbone interact. energy: 0.043 local terms energy: -149.667571 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: 0.081 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: 377 Temperature: 0.900000 Total energy: -1044.906948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.906948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.906948 (E_RNA) where: Base-Base interactions energy: -740.344 where: short stacking energy: -303.838 Base-Backbone interact. energy: -2.134 local terms energy: -302.428646 where: bonds (distance) C4'-P energy: -53.121 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -91.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1008.651786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.651786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.651786 (E_RNA) where: Base-Base interactions energy: -709.452 where: short stacking energy: -300.874 Base-Backbone interact. energy: -1.128 local terms energy: -298.071818 where: bonds (distance) C4'-P energy: -58.802 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -45.965 tors. eta vs tors. theta energy: -90.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1013.496161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.496161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.496161 (E_RNA) where: Base-Base interactions energy: -726.188 where: short stacking energy: -299.364 Base-Backbone interact. energy: 0.760 local terms energy: -288.067950 where: bonds (distance) C4'-P energy: -61.615 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -63.840 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -79.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -865.088238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.088238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.088238 (E_RNA) where: Base-Base interactions energy: -586.215 where: short stacking energy: -259.563 Base-Backbone interact. energy: 0.265 local terms energy: -279.138854 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -75.187 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: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -851.165025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.165025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.165025 (E_RNA) where: Base-Base interactions energy: -574.217 where: short stacking energy: -233.405 Base-Backbone interact. energy: -1.636 local terms energy: -275.311712 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -68.368 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -67.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -805.728031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.728031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.728031 (E_RNA) where: Base-Base interactions energy: -553.233 where: short stacking energy: -234.941 Base-Backbone interact. energy: -1.601 local terms energy: -250.893730 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -57.553 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: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -567.088431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.088431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.088431 (E_RNA) where: Base-Base interactions energy: -341.366 where: short stacking energy: -186.025 Base-Backbone interact. energy: 2.952 local terms energy: -228.674658 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -581.325885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.325885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.325885 (E_RNA) where: Base-Base interactions energy: -354.669 where: short stacking energy: -172.710 Base-Backbone interact. energy: -1.055 local terms energy: -225.601676 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -63.047 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -514.371842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.371842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.371842 (E_RNA) where: Base-Base interactions energy: -338.895 where: short stacking energy: -161.092 Base-Backbone interact. energy: 2.689 local terms energy: -178.165172 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -320.650020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.650020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.650020 (E_RNA) where: Base-Base interactions energy: -145.236 where: short stacking energy: -103.843 Base-Backbone interact. energy: -1.591 local terms energy: -173.823019 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -8.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1044.043296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.043296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.043296 (E_RNA) where: Base-Base interactions energy: -741.569 where: short stacking energy: -311.109 Base-Backbone interact. energy: -0.110 local terms energy: -302.364286 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -94.556 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: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1020.696037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.696037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.696037 (E_RNA) where: Base-Base interactions energy: -710.447 where: short stacking energy: -300.016 Base-Backbone interact. energy: -2.598 local terms energy: -307.650460 where: bonds (distance) C4'-P energy: -62.504 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -47.036 tors. eta vs tors. theta energy: -88.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -979.067780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.067780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.067780 (E_RNA) where: Base-Base interactions energy: -689.183 where: short stacking energy: -286.658 Base-Backbone interact. energy: -0.262 local terms energy: -289.623127 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -86.821 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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -905.930815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.930815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.930815 (E_RNA) where: Base-Base interactions energy: -624.491 where: short stacking energy: -274.621 Base-Backbone interact. energy: -1.520 local terms energy: -279.919954 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -42.829 tors. eta vs tors. theta energy: -79.238 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: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -819.064889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.064889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.064889 (E_RNA) where: Base-Base interactions energy: -566.245 where: short stacking energy: -235.840 Base-Backbone interact. energy: 0.327 local terms energy: -253.147015 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -52.419 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: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -858.518666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.518666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.518666 (E_RNA) where: Base-Base interactions energy: -596.437 where: short stacking energy: -238.608 Base-Backbone interact. energy: 0.808 local terms energy: -262.890277 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -590.758477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.758477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.758477 (E_RNA) where: Base-Base interactions energy: -363.034 where: short stacking energy: -179.814 Base-Backbone interact. energy: -1.262 local terms energy: -226.462314 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -516.298124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.298124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.298124 (E_RNA) where: Base-Base interactions energy: -304.218 where: short stacking energy: -139.897 Base-Backbone interact. energy: -0.888 local terms energy: -211.192278 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -574.687264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.687264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.687264 (E_RNA) where: Base-Base interactions energy: -356.320 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.147 local terms energy: -218.220187 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -290.211275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.211275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.211275 (E_RNA) where: Base-Base interactions energy: -131.602 where: short stacking energy: -82.440 Base-Backbone interact. energy: -1.340 local terms energy: -157.269108 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: 1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1043.549321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.549321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.549321 (E_RNA) where: Base-Base interactions energy: -731.002 where: short stacking energy: -298.376 Base-Backbone interact. energy: -1.003 local terms energy: -311.544277 where: bonds (distance) C4'-P energy: -63.080 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -92.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1007.020256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.020256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.020256 (E_RNA) where: Base-Base interactions energy: -695.318 where: short stacking energy: -301.401 Base-Backbone interact. energy: -0.230 local terms energy: -311.472222 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -64.449 flat angles P-C4'-P energy: -42.261 tors. eta vs tors. theta energy: -95.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -985.983808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.983808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.983808 (E_RNA) where: Base-Base interactions energy: -679.080 where: short stacking energy: -279.757 Base-Backbone interact. energy: -1.559 local terms energy: -305.344627 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -45.445 tors. eta vs tors. theta energy: -88.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -901.528841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.528841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.528841 (E_RNA) where: Base-Base interactions energy: -632.788 where: short stacking energy: -283.726 Base-Backbone interact. energy: -0.078 local terms energy: -268.663324 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -79.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -834.626946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.626946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.626946 (E_RNA) where: Base-Base interactions energy: -573.127 where: short stacking energy: -261.095 Base-Backbone interact. energy: 0.480 local terms energy: -261.979763 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -60.896 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -73.368 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: 379 Temperature: 1.150000 Total energy: -799.960068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.960068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.960068 (E_RNA) where: Base-Base interactions energy: -566.323 where: short stacking energy: -231.659 Base-Backbone interact. energy: 0.046 local terms energy: -233.683019 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -59.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -575.170487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.170487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.170487 (E_RNA) where: Base-Base interactions energy: -355.277 where: short stacking energy: -172.355 Base-Backbone interact. energy: 0.424 local terms energy: -220.317864 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -599.140032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.140032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.140032 (E_RNA) where: Base-Base interactions energy: -377.925 where: short stacking energy: -187.551 Base-Backbone interact. energy: -2.745 local terms energy: -218.470245 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -504.327530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.327530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.327530 (E_RNA) where: Base-Base interactions energy: -306.457 where: short stacking energy: -146.301 Base-Backbone interact. energy: 1.593 local terms energy: -199.463409 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -294.175525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.175525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.175525 (E_RNA) where: Base-Base interactions energy: -131.703 where: short stacking energy: -73.053 Base-Backbone interact. energy: 2.039 local terms energy: -164.512016 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: 3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1009.413904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.413904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.413904 (E_RNA) where: Base-Base interactions energy: -707.027 where: short stacking energy: -295.517 Base-Backbone interact. energy: -0.768 local terms energy: -301.619037 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -66.831 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -84.674 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: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1030.079542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.079542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.079542 (E_RNA) where: Base-Base interactions energy: -716.018 where: short stacking energy: -293.121 Base-Backbone interact. energy: -2.049 local terms energy: -312.012689 where: bonds (distance) C4'-P energy: -54.966 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -64.147 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -98.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -980.460655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.460655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.460655 (E_RNA) where: Base-Base interactions energy: -671.987 where: short stacking energy: -281.554 Base-Backbone interact. energy: -0.272 local terms energy: -308.201937 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -60.154 flat angles C4'-P-C4' energy: -64.365 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -89.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -910.603301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.603301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.603301 (E_RNA) where: Base-Base interactions energy: -630.108 where: short stacking energy: -271.225 Base-Backbone interact. energy: -1.634 local terms energy: -278.862042 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -72.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -840.489168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.489168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.489168 (E_RNA) where: Base-Base interactions energy: -563.111 where: short stacking energy: -249.609 Base-Backbone interact. energy: -0.411 local terms energy: -276.967747 where: bonds (distance) C4'-P energy: -59.154 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -68.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -757.304561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.304561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.304561 (E_RNA) where: Base-Base interactions energy: -507.612 where: short stacking energy: -195.449 Base-Backbone interact. energy: -1.544 local terms energy: -248.148416 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -605.536318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.536318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.536318 (E_RNA) where: Base-Base interactions energy: -372.073 where: short stacking energy: -184.208 Base-Backbone interact. energy: -0.928 local terms energy: -232.535258 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -42.194 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: 380 Temperature: 1.250000 Total energy: -551.079068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.079068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.079068 (E_RNA) where: Base-Base interactions energy: -323.362 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.457 local terms energy: -227.260191 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -506.459613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.459613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.459613 (E_RNA) where: Base-Base interactions energy: -299.261 where: short stacking energy: -145.968 Base-Backbone interact. energy: -0.976 local terms energy: -206.223051 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -35.597 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: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -295.065111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.065111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.065111 (E_RNA) where: Base-Base interactions energy: -141.695 where: short stacking energy: -79.190 Base-Backbone interact. energy: -0.306 local terms energy: -153.064456 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: 7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1021.220610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.220610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.220610 (E_RNA) where: Base-Base interactions energy: -707.366 where: short stacking energy: -309.669 Base-Backbone interact. energy: -1.273 local terms energy: -312.581216 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -61.847 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -90.213 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: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1038.492724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.492724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.492724 (E_RNA) where: Base-Base interactions energy: -730.169 where: short stacking energy: -308.738 Base-Backbone interact. energy: -1.976 local terms energy: -306.347756 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -65.358 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -92.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -955.578176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.578176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.578176 (E_RNA) where: Base-Base interactions energy: -672.779 where: short stacking energy: -285.105 Base-Backbone interact. energy: -0.348 local terms energy: -282.450995 where: bonds (distance) C4'-P energy: -53.760 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -86.799 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: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -878.901769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.901769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.901769 (E_RNA) where: Base-Base interactions energy: -588.834 where: short stacking energy: -270.348 Base-Backbone interact. energy: 0.278 local terms energy: -290.345736 where: bonds (distance) C4'-P energy: -56.295 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -75.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -841.778875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.778875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.778875 (E_RNA) where: Base-Base interactions energy: -575.765 where: short stacking energy: -241.012 Base-Backbone interact. energy: -0.354 local terms energy: -265.660021 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -57.396 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -64.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -773.655504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.655504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.655504 (E_RNA) where: Base-Base interactions energy: -537.563 where: short stacking energy: -217.733 Base-Backbone interact. energy: -1.210 local terms energy: -234.882490 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -597.886493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.886493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886493 (E_RNA) where: Base-Base interactions energy: -365.786 where: short stacking energy: -171.492 Base-Backbone interact. energy: 0.787 local terms energy: -232.887161 where: bonds (distance) C4'-P energy: -61.426 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -20.170 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: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -567.327273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.327273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.327273 (E_RNA) where: Base-Base interactions energy: -351.099 where: short stacking energy: -170.948 Base-Backbone interact. energy: 0.159 local terms energy: -216.386930 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -537.289384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.289384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.289384 (E_RNA) where: Base-Base interactions energy: -321.341 where: short stacking energy: -164.126 Base-Backbone interact. energy: -1.195 local terms energy: -214.752951 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -60.513 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -31.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -303.244625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.244625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.244625 (E_RNA) where: Base-Base interactions energy: -141.272 where: short stacking energy: -108.463 Base-Backbone interact. energy: 0.777 local terms energy: -162.750357 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1032.539512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.539512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.539512 (E_RNA) where: Base-Base interactions energy: -733.432 where: short stacking energy: -304.566 Base-Backbone interact. energy: -0.068 local terms energy: -299.040111 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -91.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1012.876432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.876432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.876432 (E_RNA) where: Base-Base interactions energy: -717.447 where: short stacking energy: -288.425 Base-Backbone interact. energy: -0.705 local terms energy: -294.724355 where: bonds (distance) C4'-P energy: -59.154 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -87.591 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: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -964.805424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.805424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.805424 (E_RNA) where: Base-Base interactions energy: -688.303 where: short stacking energy: -270.927 Base-Backbone interact. energy: 1.077 local terms energy: -277.579215 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -82.721 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -890.937081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.937081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.937081 (E_RNA) where: Base-Base interactions energy: -607.626 where: short stacking energy: -263.072 Base-Backbone interact. energy: -1.434 local terms energy: -281.876816 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -60.792 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -70.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -855.729875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.729875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.729875 (E_RNA) where: Base-Base interactions energy: -607.782 where: short stacking energy: -247.981 Base-Backbone interact. energy: 0.405 local terms energy: -248.352670 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -69.604 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: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -758.053592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.053592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.053592 (E_RNA) where: Base-Base interactions energy: -524.644 where: short stacking energy: -230.419 Base-Backbone interact. energy: -2.441 local terms energy: -230.968829 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -36.216 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: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -661.118827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.118827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.118827 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -216.627 Base-Backbone interact. energy: 0.427 local terms energy: -225.646877 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -45.574 tors. eta vs tors. theta energy: -54.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -553.212693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.212693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.212693 (E_RNA) where: Base-Base interactions energy: -350.838 where: short stacking energy: -173.082 Base-Backbone interact. energy: -0.825 local terms energy: -201.549585 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -451.617735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.617735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.617735 (E_RNA) where: Base-Base interactions energy: -259.135 where: short stacking energy: -133.968 Base-Backbone interact. energy: -0.873 local terms energy: -191.610437 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -247.339980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.339980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.339980 (E_RNA) where: Base-Base interactions energy: -109.560 where: short stacking energy: -79.870 Base-Backbone interact. energy: -0.036 local terms energy: -137.743951 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: 3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1045.524966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.524966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.524966 (E_RNA) where: Base-Base interactions energy: -740.521 where: short stacking energy: -300.178 Base-Backbone interact. energy: -1.324 local terms energy: -303.680470 where: bonds (distance) C4'-P energy: -55.504 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -65.035 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -90.544 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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -994.780768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.780768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.780768 (E_RNA) where: Base-Base interactions energy: -696.366 where: short stacking energy: -306.038 Base-Backbone interact. energy: -0.892 local terms energy: -297.523061 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -61.687 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -91.119 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1003.654838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.654838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.654838 (E_RNA) where: Base-Base interactions energy: -723.357 where: short stacking energy: -275.610 Base-Backbone interact. energy: 0.887 local terms energy: -281.184995 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -57.335 flat angles C4'-P-C4' energy: -66.169 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -892.210444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.210444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.210444 (E_RNA) where: Base-Base interactions energy: -612.668 where: short stacking energy: -262.374 Base-Backbone interact. energy: -0.844 local terms energy: -278.698142 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -74.442 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -877.037959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.037959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.037959 (E_RNA) where: Base-Base interactions energy: -605.023 where: short stacking energy: -271.484 Base-Backbone interact. energy: 0.534 local terms energy: -272.549140 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -57.857 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -78.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -792.328203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.328203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.328203 (E_RNA) where: Base-Base interactions energy: -559.853 where: short stacking energy: -251.211 Base-Backbone interact. energy: -0.488 local terms energy: -231.987284 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -631.624829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.624829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.624829 (E_RNA) where: Base-Base interactions energy: -408.691 where: short stacking energy: -193.498 Base-Backbone interact. energy: 0.001 local terms energy: -222.934923 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -541.663570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.663570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.663570 (E_RNA) where: Base-Base interactions energy: -331.721 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.417 local terms energy: -209.525317 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -499.482214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.482214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.482214 (E_RNA) where: Base-Base interactions energy: -300.544 where: short stacking energy: -142.484 Base-Backbone interact. energy: 0.084 local terms energy: -199.021583 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -243.814811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.814811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.814811 (E_RNA) where: Base-Base interactions energy: -103.870 where: short stacking energy: -75.306 Base-Backbone interact. energy: -1.307 local terms energy: -138.637748 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -57.751 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: 1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1006.387763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.387763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.387763 (E_RNA) where: Base-Base interactions energy: -712.399 where: short stacking energy: -308.307 Base-Backbone interact. energy: -0.526 local terms energy: -293.463272 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -88.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1003.016117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.016117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.016117 (E_RNA) where: Base-Base interactions energy: -697.087 where: short stacking energy: -287.694 Base-Backbone interact. energy: -1.011 local terms energy: -304.918567 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -57.621 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -92.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -982.955255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.955255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.955255 (E_RNA) where: Base-Base interactions energy: -698.752 where: short stacking energy: -267.966 Base-Backbone interact. energy: -0.966 local terms energy: -283.237423 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -77.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -900.951974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.951974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.951974 (E_RNA) where: Base-Base interactions energy: -632.092 where: short stacking energy: -271.622 Base-Backbone interact. energy: -0.141 local terms energy: -268.719548 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -60.801 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -74.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -790.727000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.727000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.727000 (E_RNA) where: Base-Base interactions energy: -531.197 where: short stacking energy: -231.988 Base-Backbone interact. energy: -2.131 local terms energy: -257.398828 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -59.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -815.475145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.475145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.475145 (E_RNA) where: Base-Base interactions energy: -563.949 where: short stacking energy: -237.559 Base-Backbone interact. energy: -0.143 local terms energy: -251.382261 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -66.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -570.338847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.338847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.338847 (E_RNA) where: Base-Base interactions energy: -356.780 where: short stacking energy: -169.594 Base-Backbone interact. energy: -1.225 local terms energy: -212.333783 where: bonds (distance) C4'-P energy: -60.268 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -578.473161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.473161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473161 (E_RNA) where: Base-Base interactions energy: -369.846 where: short stacking energy: -177.952 Base-Backbone interact. energy: -1.074 local terms energy: -207.553739 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -468.115206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.115206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.115206 (E_RNA) where: Base-Base interactions energy: -287.999 where: short stacking energy: -135.762 Base-Backbone interact. energy: -1.735 local terms energy: -178.380727 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -24.218 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: 384 Temperature: 1.350000 Total energy: -245.868891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.868891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.868891 (E_RNA) where: Base-Base interactions energy: -84.120 where: short stacking energy: -69.564 Base-Backbone interact. energy: -0.640 local terms energy: -161.108865 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: 3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1005.682323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.682323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.682323 (E_RNA) where: Base-Base interactions energy: -706.122 where: short stacking energy: -307.864 Base-Backbone interact. energy: -0.812 local terms energy: -298.748874 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -85.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1013.413424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.413424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.413424 (E_RNA) where: Base-Base interactions energy: -714.313 where: short stacking energy: -281.068 Base-Backbone interact. energy: -0.804 local terms energy: -298.296739 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -79.363 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: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1015.490821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.490821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.490821 (E_RNA) where: Base-Base interactions energy: -712.009 where: short stacking energy: -293.249 Base-Backbone interact. energy: 1.411 local terms energy: -304.893203 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -64.160 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -92.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -914.923080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.923080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.923080 (E_RNA) where: Base-Base interactions energy: -640.470 where: short stacking energy: -254.165 Base-Backbone interact. energy: -0.902 local terms energy: -273.550493 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -62.640 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -76.716 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: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -788.926263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.926263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.926263 (E_RNA) where: Base-Base interactions energy: -528.098 where: short stacking energy: -222.987 Base-Backbone interact. energy: 3.524 local terms energy: -264.352257 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -60.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -818.773794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.773794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.773794 (E_RNA) where: Base-Base interactions energy: -548.527 where: short stacking energy: -244.184 Base-Backbone interact. energy: -1.963 local terms energy: -268.283757 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -63.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -572.166501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.166501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166501 (E_RNA) where: Base-Base interactions energy: -337.819 where: short stacking energy: -166.775 Base-Backbone interact. energy: -1.137 local terms energy: -233.211163 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -62.354 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -569.105530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.105530 (E_RNA) where: Base-Base interactions energy: -359.510 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.202 local terms energy: -209.393572 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -476.996092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.996092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.996092 (E_RNA) where: Base-Base interactions energy: -281.954 where: short stacking energy: -144.697 Base-Backbone interact. energy: -3.534 local terms energy: -191.507308 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -236.678594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.678594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.678594 (E_RNA) where: Base-Base interactions energy: -86.856 where: short stacking energy: -71.924 Base-Backbone interact. energy: -0.405 local terms energy: -149.417463 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: 10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1024.262572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.262572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.262572 (E_RNA) where: Base-Base interactions energy: -704.652 where: short stacking energy: -308.946 Base-Backbone interact. energy: -1.847 local terms energy: -317.763708 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -60.576 flat angles C4'-P-C4' energy: -60.710 flat angles P-C4'-P energy: -44.838 tors. eta vs tors. theta energy: -91.626 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: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1006.977446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.977446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.977446 (E_RNA) where: Base-Base interactions energy: -719.143 where: short stacking energy: -266.719 Base-Backbone interact. energy: -3.404 local terms energy: -284.429999 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -81.052 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: 386 Temperature: 1.000000 Total energy: -994.181461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.181461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.181461 (E_RNA) where: Base-Base interactions energy: -712.594 where: short stacking energy: -289.072 Base-Backbone interact. energy: -1.269 local terms energy: -280.318977 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -93.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -905.541268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.541268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.541268 (E_RNA) where: Base-Base interactions energy: -626.712 where: short stacking energy: -264.439 Base-Backbone interact. energy: -0.177 local terms energy: -278.651939 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -68.243 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -78.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -856.080375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.080375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.080375 (E_RNA) where: Base-Base interactions energy: -597.941 where: short stacking energy: -266.415 Base-Backbone interact. energy: -1.919 local terms energy: -256.220377 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -59.015 flat angles P-C4'-P energy: -43.166 tors. eta vs tors. theta energy: -61.900 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: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -798.207214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.207214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.207214 (E_RNA) where: Base-Base interactions energy: -542.025 where: short stacking energy: -237.358 Base-Backbone interact. energy: -1.495 local terms energy: -254.687186 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -60.683 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -57.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -590.317791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.317791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.317791 (E_RNA) where: Base-Base interactions energy: -361.364 where: short stacking energy: -180.533 Base-Backbone interact. energy: -0.268 local terms energy: -228.685656 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -42.732 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: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -570.982617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.982617 (E_RNA) where: Base-Base interactions energy: -363.601 where: short stacking energy: -166.565 Base-Backbone interact. energy: 1.310 local terms energy: -208.691874 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -35.067 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: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -514.371977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.371977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.371977 (E_RNA) where: Base-Base interactions energy: -314.269 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.479 local terms energy: -199.624053 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -28.053 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: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -228.960810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.960810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.960810 (E_RNA) where: Base-Base interactions energy: -91.955 where: short stacking energy: -61.543 Base-Backbone interact. energy: -1.678 local terms energy: -135.327220 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: 18.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1025.999022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.999022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.999022 (E_RNA) where: Base-Base interactions energy: -735.532 where: short stacking energy: -312.757 Base-Backbone interact. energy: -1.537 local terms energy: -288.929751 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -89.111 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: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1037.524555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.524555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.524555 (E_RNA) where: Base-Base interactions energy: -726.100 where: short stacking energy: -283.171 Base-Backbone interact. energy: -0.659 local terms energy: -310.766030 where: bonds (distance) C4'-P energy: -62.275 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -66.470 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -86.684 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: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1001.749719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.749719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.749719 (E_RNA) where: Base-Base interactions energy: -724.518 where: short stacking energy: -307.877 Base-Backbone interact. energy: -1.330 local terms energy: -275.901032 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -90.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -884.419428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.419428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.419428 (E_RNA) where: Base-Base interactions energy: -611.103 where: short stacking energy: -259.406 Base-Backbone interact. energy: -0.152 local terms energy: -273.164568 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -58.029 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -850.262610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.262610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.262610 (E_RNA) where: Base-Base interactions energy: -582.185 where: short stacking energy: -231.885 Base-Backbone interact. energy: -1.362 local terms energy: -266.715721 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -67.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -780.391719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.391719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.391719 (E_RNA) where: Base-Base interactions energy: -535.976 where: short stacking energy: -222.649 Base-Backbone interact. energy: -1.716 local terms energy: -242.700644 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -577.567647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.567647 (E_RNA) where: Base-Base interactions energy: -353.640 where: short stacking energy: -184.322 Base-Backbone interact. energy: 0.314 local terms energy: -224.242075 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -600.294070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.294070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.294070 (E_RNA) where: Base-Base interactions energy: -382.115 where: short stacking energy: -180.318 Base-Backbone interact. energy: -0.337 local terms energy: -217.841370 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -561.841453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.841453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.841453 (E_RNA) where: Base-Base interactions energy: -358.524 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.991 local terms energy: -202.326385 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -234.542154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.542154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.542154 (E_RNA) where: Base-Base interactions energy: -69.124 where: short stacking energy: -46.808 Base-Backbone interact. energy: -0.642 local terms energy: -164.776191 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -60.299 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: 7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1039.943293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.943293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.943293 (E_RNA) where: Base-Base interactions energy: -751.232 where: short stacking energy: -290.654 Base-Backbone interact. energy: -1.436 local terms energy: -287.274710 where: bonds (distance) C4'-P energy: -59.238 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -87.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1015.038584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.038584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.038584 (E_RNA) where: Base-Base interactions energy: -697.042 where: short stacking energy: -298.073 Base-Backbone interact. energy: -1.289 local terms energy: -316.706736 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -53.521 tors. eta vs tors. theta energy: -90.553 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: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1014.754546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.754546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.754546 (E_RNA) where: Base-Base interactions energy: -723.953 where: short stacking energy: -301.706 Base-Backbone interact. energy: -0.185 local terms energy: -290.617000 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -894.098183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.098183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.098183 (E_RNA) where: Base-Base interactions energy: -615.325 where: short stacking energy: -269.717 Base-Backbone interact. energy: 1.317 local terms energy: -280.091126 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -79.656 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: 388 Temperature: 1.100000 Total energy: -881.447432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.447432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.447432 (E_RNA) where: Base-Base interactions energy: -604.429 where: short stacking energy: -276.304 Base-Backbone interact. energy: -0.702 local terms energy: -276.316037 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -84.668 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: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -791.774324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.774324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.774324 (E_RNA) where: Base-Base interactions energy: -548.268 where: short stacking energy: -230.720 Base-Backbone interact. energy: -0.335 local terms energy: -243.172185 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -59.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -596.989877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.989877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.989877 (E_RNA) where: Base-Base interactions energy: -360.199 where: short stacking energy: -187.041 Base-Backbone interact. energy: 3.938 local terms energy: -240.729194 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -61.153 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -38.356 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: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -508.192270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.192270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.192270 (E_RNA) where: Base-Base interactions energy: -304.621 where: short stacking energy: -159.069 Base-Backbone interact. energy: -1.294 local terms energy: -202.276608 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -554.414049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.414049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.414049 (E_RNA) where: Base-Base interactions energy: -342.768 where: short stacking energy: -171.558 Base-Backbone interact. energy: -1.187 local terms energy: -210.459495 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -33.970 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -258.806589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.806589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.806589 (E_RNA) where: Base-Base interactions energy: -88.664 where: short stacking energy: -85.965 Base-Backbone interact. energy: 0.906 local terms energy: -171.048193 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: 6.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1046.027113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.027113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.027113 (E_RNA) where: Base-Base interactions energy: -728.981 where: short stacking energy: -296.584 Base-Backbone interact. energy: -0.228 local terms energy: -316.817754 where: bonds (distance) C4'-P energy: -60.195 bonds (distance) P-C4' energy: -55.992 flat angles C4'-P-C4' energy: -66.727 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -90.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1034.454960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.454960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.454960 (E_RNA) where: Base-Base interactions energy: -739.418 where: short stacking energy: -295.288 Base-Backbone interact. energy: -0.333 local terms energy: -294.703162 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -92.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -977.429495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.429495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.429495 (E_RNA) where: Base-Base interactions energy: -684.323 where: short stacking energy: -292.721 Base-Backbone interact. energy: -1.315 local terms energy: -291.792139 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -45.595 tors. eta vs tors. theta energy: -86.721 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: 389 Temperature: 1.050000 Total energy: -913.508245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.508245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.508245 (E_RNA) where: Base-Base interactions energy: -635.586 where: short stacking energy: -273.445 Base-Backbone interact. energy: -0.675 local terms energy: -277.247271 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -81.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -840.511117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.511117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.511117 (E_RNA) where: Base-Base interactions energy: -576.198 where: short stacking energy: -255.523 Base-Backbone interact. energy: -0.465 local terms energy: -263.847722 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -69.722 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: 389 Temperature: 1.150000 Total energy: -742.997690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.997690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.997690 (E_RNA) where: Base-Base interactions energy: -523.371 where: short stacking energy: -192.115 Base-Backbone interact. energy: 0.057 local terms energy: -219.683110 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -600.285257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.285257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.285257 (E_RNA) where: Base-Base interactions energy: -387.404 where: short stacking energy: -193.239 Base-Backbone interact. energy: -2.496 local terms energy: -210.385374 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -38.154 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: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -613.390513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.390513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.390513 (E_RNA) where: Base-Base interactions energy: -394.252 where: short stacking energy: -180.064 Base-Backbone interact. energy: -2.789 local terms energy: -216.350263 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -43.753 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: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -463.879966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.879966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.879966 (E_RNA) where: Base-Base interactions energy: -260.280 where: short stacking energy: -139.902 Base-Backbone interact. energy: -3.366 local terms energy: -200.234101 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -336.516937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.516937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.516937 (E_RNA) where: Base-Base interactions energy: -166.559 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.483 local terms energy: -169.474861 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -12.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1052.934440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.934440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.934440 (E_RNA) where: Base-Base interactions energy: -738.615 where: short stacking energy: -303.679 Base-Backbone interact. energy: -0.701 local terms energy: -313.618144 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -91.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1027.976225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.976225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.976225 (E_RNA) where: Base-Base interactions energy: -723.899 where: short stacking energy: -299.997 Base-Backbone interact. energy: -2.208 local terms energy: -301.869643 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -60.023 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -86.151 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -974.946153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.946153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.946153 (E_RNA) where: Base-Base interactions energy: -686.143 where: short stacking energy: -299.142 Base-Backbone interact. energy: -0.883 local terms energy: -287.920008 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -85.101 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: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -919.172714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.172714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.172714 (E_RNA) where: Base-Base interactions energy: -639.233 where: short stacking energy: -263.363 Base-Backbone interact. energy: -1.790 local terms energy: -278.149488 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -79.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -824.449942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.449942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.449942 (E_RNA) where: Base-Base interactions energy: -549.194 where: short stacking energy: -261.260 Base-Backbone interact. energy: -3.276 local terms energy: -271.980282 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -70.611 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: 390 Temperature: 1.150000 Total energy: -732.983694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.983694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.983694 (E_RNA) where: Base-Base interactions energy: -497.818 where: short stacking energy: -208.055 Base-Backbone interact. energy: -1.955 local terms energy: -233.210110 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -46.224 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -595.569596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.569596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.569596 (E_RNA) where: Base-Base interactions energy: -354.939 where: short stacking energy: -162.345 Base-Backbone interact. energy: -1.230 local terms energy: -239.400778 where: bonds (distance) C4'-P energy: -54.033 bonds (distance) P-C4' energy: -62.940 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -33.635 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: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -629.892420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.892420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.892420 (E_RNA) where: Base-Base interactions energy: -402.702 where: short stacking energy: -179.043 Base-Backbone interact. energy: 0.974 local terms energy: -228.164551 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -466.669171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.669171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.669171 (E_RNA) where: Base-Base interactions energy: -283.454 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.591 local terms energy: -182.624613 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -315.301458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.301458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.301458 (E_RNA) where: Base-Base interactions energy: -169.401 where: short stacking energy: -121.190 Base-Backbone interact. energy: -0.334 local terms energy: -145.566904 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -1.985 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1053.592879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.592879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.592879 (E_RNA) where: Base-Base interactions energy: -753.067 where: short stacking energy: -302.985 Base-Backbone interact. energy: -0.468 local terms energy: -300.058057 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -62.431 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -92.755 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: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1012.237924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.237924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.237924 (E_RNA) where: Base-Base interactions energy: -722.281 where: short stacking energy: -299.126 Base-Backbone interact. energy: -0.621 local terms energy: -289.335136 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -61.491 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -85.216 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: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -985.327054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.327054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.327054 (E_RNA) where: Base-Base interactions energy: -694.040 where: short stacking energy: -290.896 Base-Backbone interact. energy: -1.160 local terms energy: -290.127181 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -44.895 tors. eta vs tors. theta energy: -90.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -902.591685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.591685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.591685 (E_RNA) where: Base-Base interactions energy: -622.005 where: short stacking energy: -252.801 Base-Backbone interact. energy: -0.633 local terms energy: -279.953756 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -76.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -806.095931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.095931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.095931 (E_RNA) where: Base-Base interactions energy: -568.640 where: short stacking energy: -235.173 Base-Backbone interact. energy: -0.561 local terms energy: -236.895647 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -61.832 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: 391 Temperature: 1.150000 Total energy: -745.236266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.236266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.236266 (E_RNA) where: Base-Base interactions energy: -503.797 where: short stacking energy: -217.743 Base-Backbone interact. energy: -0.910 local terms energy: -240.529387 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -638.523506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.523506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.523506 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -190.150 Base-Backbone interact. energy: -1.709 local terms energy: -215.487379 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -652.393061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.393061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.393061 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -211.885 Base-Backbone interact. energy: -1.767 local terms energy: -231.961783 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -55.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -466.223398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.223398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.223398 (E_RNA) where: Base-Base interactions energy: -285.564 where: short stacking energy: -137.674 Base-Backbone interact. energy: 0.652 local terms energy: -181.311538 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -280.201765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.201765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.201765 (E_RNA) where: Base-Base interactions energy: -137.869 where: short stacking energy: -79.021 Base-Backbone interact. energy: -0.613 local terms energy: -141.720009 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: 9.846 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: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1050.544672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.544672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.544672 (E_RNA) where: Base-Base interactions energy: -740.938 where: short stacking energy: -300.515 Base-Backbone interact. energy: 0.250 local terms energy: -309.856021 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -68.848 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -90.271 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1013.796137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.796137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.796137 (E_RNA) where: Base-Base interactions energy: -721.825 where: short stacking energy: -278.784 Base-Backbone interact. energy: -0.788 local terms energy: -291.182527 where: bonds (distance) C4'-P energy: -58.044 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -84.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -934.380852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.380852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.380852 (E_RNA) where: Base-Base interactions energy: -644.916 where: short stacking energy: -282.146 Base-Backbone interact. energy: -0.304 local terms energy: -289.160267 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -85.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -970.640189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.640189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.640189 (E_RNA) where: Base-Base interactions energy: -684.833 where: short stacking energy: -295.225 Base-Backbone interact. energy: -3.230 local terms energy: -282.576495 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -89.418 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: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -826.805759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.805759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.805759 (E_RNA) where: Base-Base interactions energy: -555.192 where: short stacking energy: -241.552 Base-Backbone interact. energy: 0.113 local terms energy: -271.727392 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -69.833 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: 392 Temperature: 1.150000 Total energy: -737.507211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.507211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.507211 (E_RNA) where: Base-Base interactions energy: -495.961 where: short stacking energy: -201.978 Base-Backbone interact. energy: -0.098 local terms energy: -241.448509 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -658.895647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.895647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.895647 (E_RNA) where: Base-Base interactions energy: -445.248 where: short stacking energy: -202.198 Base-Backbone interact. energy: -1.760 local terms energy: -211.887339 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -611.046811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.046811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.046811 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -186.047 Base-Backbone interact. energy: -0.938 local terms energy: -216.235530 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -523.533377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.533377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.533377 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -157.740 Base-Backbone interact. energy: 0.268 local terms energy: -195.567081 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -14.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -252.718186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.718186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.718186 (E_RNA) where: Base-Base interactions energy: -97.371 where: short stacking energy: -74.658 Base-Backbone interact. energy: -0.225 local terms energy: -155.121861 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: 10.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1053.658897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.658897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.658897 (E_RNA) where: Base-Base interactions energy: -753.384 where: short stacking energy: -312.091 Base-Backbone interact. energy: -0.543 local terms energy: -299.731276 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -68.503 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -94.382 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: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1006.580689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.580689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.580689 (E_RNA) where: Base-Base interactions energy: -711.495 where: short stacking energy: -280.698 Base-Backbone interact. energy: 0.621 local terms energy: -295.707070 where: bonds (distance) C4'-P energy: -60.071 bonds (distance) P-C4' energy: -58.177 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -84.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -925.468350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.468350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.468350 (E_RNA) where: Base-Base interactions energy: -655.680 where: short stacking energy: -265.400 Base-Backbone interact. energy: -1.579 local terms energy: -268.209641 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -77.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -982.214717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.214717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.214717 (E_RNA) where: Base-Base interactions energy: -686.545 where: short stacking energy: -292.161 Base-Backbone interact. energy: -0.708 local terms energy: -294.962501 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -44.122 tors. eta vs tors. theta energy: -87.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -802.657940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.657940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.657940 (E_RNA) where: Base-Base interactions energy: -541.873 where: short stacking energy: -234.719 Base-Backbone interact. energy: -0.377 local terms energy: -260.408037 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -70.154 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: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -746.338990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.338990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.338990 (E_RNA) where: Base-Base interactions energy: -511.103 where: short stacking energy: -198.705 Base-Backbone interact. energy: -3.626 local terms energy: -231.609236 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -621.490999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.490999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.490999 (E_RNA) where: Base-Base interactions energy: -382.591 where: short stacking energy: -192.275 Base-Backbone interact. energy: -0.610 local terms energy: -238.289327 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -29.352 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: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -635.479159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.479159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.479159 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -184.613 Base-Backbone interact. energy: -1.833 local terms energy: -224.199512 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -41.317 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: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -521.816873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.816873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.816873 (E_RNA) where: Base-Base interactions energy: -315.074 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.485 local terms energy: -206.258825 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -237.646467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.646467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.646467 (E_RNA) where: Base-Base interactions energy: -74.813 where: short stacking energy: -58.751 Base-Backbone interact. energy: 0.621 local terms energy: -163.455023 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: 1.921 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: 394 Temperature: 0.900000 Total energy: -1052.900562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.900562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.900562 (E_RNA) where: Base-Base interactions energy: -731.833 where: short stacking energy: -290.545 Base-Backbone interact. energy: 0.214 local terms energy: -321.281555 where: bonds (distance) C4'-P energy: -65.073 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -87.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1004.522300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.522300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.522300 (E_RNA) where: Base-Base interactions energy: -713.719 where: short stacking energy: -289.687 Base-Backbone interact. energy: -0.392 local terms energy: -290.410668 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -60.587 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -80.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -986.327912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.327912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.327912 (E_RNA) where: Base-Base interactions energy: -697.439 where: short stacking energy: -298.056 Base-Backbone interact. energy: -0.770 local terms energy: -288.119026 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -42.557 tors. eta vs tors. theta energy: -88.051 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: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -902.085375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.085375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.085375 (E_RNA) where: Base-Base interactions energy: -626.216 where: short stacking energy: -266.116 Base-Backbone interact. energy: -0.942 local terms energy: -274.927441 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -62.143 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -77.144 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: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -802.206578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.206578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.206578 (E_RNA) where: Base-Base interactions energy: -537.254 where: short stacking energy: -236.243 Base-Backbone interact. energy: 0.400 local terms energy: -265.352610 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -63.701 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: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -736.668409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.668409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.668409 (E_RNA) where: Base-Base interactions energy: -504.802 where: short stacking energy: -195.882 Base-Backbone interact. energy: -1.858 local terms energy: -230.008122 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -49.702 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: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -603.803294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.803294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.803294 (E_RNA) where: Base-Base interactions energy: -392.870 where: short stacking energy: -190.996 Base-Backbone interact. energy: -0.243 local terms energy: -210.689784 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -614.123921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.123921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.123921 (E_RNA) where: Base-Base interactions energy: -388.681 where: short stacking energy: -159.554 Base-Backbone interact. energy: -1.721 local terms energy: -223.721793 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -477.593209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.593209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.593209 (E_RNA) where: Base-Base interactions energy: -285.817 where: short stacking energy: -139.201 Base-Backbone interact. energy: 0.455 local terms energy: -192.231465 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -23.627 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: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -243.210765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.210765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.210765 (E_RNA) where: Base-Base interactions energy: -101.159 where: short stacking energy: -67.608 Base-Backbone interact. energy: -1.607 local terms energy: -140.445126 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1053.787600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.787600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.787600 (E_RNA) where: Base-Base interactions energy: -736.777 where: short stacking energy: -297.591 Base-Backbone interact. energy: -1.796 local terms energy: -315.215081 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -67.027 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -88.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1011.806199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.806199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.806199 (E_RNA) where: Base-Base interactions energy: -722.245 where: short stacking energy: -288.729 Base-Backbone interact. energy: 1.027 local terms energy: -290.588052 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -64.919 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -78.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -981.061842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.061842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.061842 (E_RNA) where: Base-Base interactions energy: -699.544 where: short stacking energy: -297.855 Base-Backbone interact. energy: 0.153 local terms energy: -281.671030 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -80.842 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: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -908.813445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.813445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.813445 (E_RNA) where: Base-Base interactions energy: -633.350 where: short stacking energy: -286.370 Base-Backbone interact. energy: -0.713 local terms energy: -274.750038 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -85.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -816.010901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.010901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.010901 (E_RNA) where: Base-Base interactions energy: -562.464 where: short stacking energy: -248.570 Base-Backbone interact. energy: -0.285 local terms energy: -253.261653 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -71.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -626.269790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.269790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.269790 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -212.747 Base-Backbone interact. energy: 1.506 local terms energy: -230.546214 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -749.654015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.654015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.654015 (E_RNA) where: Base-Base interactions energy: -501.119 where: short stacking energy: -217.185 Base-Backbone interact. energy: -0.791 local terms energy: -247.743938 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -579.791466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.791466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.791466 (E_RNA) where: Base-Base interactions energy: -367.897 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.833 local terms energy: -211.061577 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -21.128 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -476.091913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.091913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.091913 (E_RNA) where: Base-Base interactions energy: -286.909 where: short stacking energy: -140.884 Base-Backbone interact. energy: 0.235 local terms energy: -189.417822 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -237.460852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.460852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.460852 (E_RNA) where: Base-Base interactions energy: -96.946 where: short stacking energy: -77.054 Base-Backbone interact. energy: 1.146 local terms energy: -141.660992 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: 7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1057.153483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.153483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.153483 (E_RNA) where: Base-Base interactions energy: -750.486 where: short stacking energy: -285.688 Base-Backbone interact. energy: -1.940 local terms energy: -304.726975 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -60.858 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -88.659 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: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1009.266770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.266770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.266770 (E_RNA) where: Base-Base interactions energy: -706.750 where: short stacking energy: -287.874 Base-Backbone interact. energy: 0.658 local terms energy: -303.175063 where: bonds (distance) C4'-P energy: -62.279 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -68.000 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -81.272 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -977.413945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.413945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.413945 (E_RNA) where: Base-Base interactions energy: -696.100 where: short stacking energy: -288.591 Base-Backbone interact. energy: -0.905 local terms energy: -280.408906 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -82.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -926.521293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.521293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.521293 (E_RNA) where: Base-Base interactions energy: -667.666 where: short stacking energy: -263.421 Base-Backbone interact. energy: -0.589 local terms energy: -258.266397 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -72.462 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -824.723962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.723962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.723962 (E_RNA) where: Base-Base interactions energy: -553.590 where: short stacking energy: -253.247 Base-Backbone interact. energy: 0.272 local terms energy: -271.405483 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -64.175 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -61.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -645.010533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.010533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.010533 (E_RNA) where: Base-Base interactions energy: -389.028 where: short stacking energy: -193.085 Base-Backbone interact. energy: -0.839 local terms energy: -255.143410 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -701.983507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.983507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.983507 (E_RNA) where: Base-Base interactions energy: -476.995 where: short stacking energy: -207.275 Base-Backbone interact. energy: -0.548 local terms energy: -224.440666 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -602.718316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.718316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.718316 (E_RNA) where: Base-Base interactions energy: -381.547 where: short stacking energy: -172.669 Base-Backbone interact. energy: 1.099 local terms energy: -222.270723 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -481.809903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.809903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.809903 (E_RNA) where: Base-Base interactions energy: -301.998 where: short stacking energy: -139.093 Base-Backbone interact. energy: -1.776 local terms energy: -178.035107 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -19.677 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: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -237.885230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.885230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.885230 (E_RNA) where: Base-Base interactions energy: -67.025 where: short stacking energy: -66.009 Base-Backbone interact. energy: -0.872 local terms energy: -169.988079 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -57.640 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1042.334678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.334678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.334678 (E_RNA) where: Base-Base interactions energy: -759.822 where: short stacking energy: -287.247 Base-Backbone interact. energy: -0.795 local terms energy: -281.717453 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -82.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1003.440380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.440380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.440380 (E_RNA) where: Base-Base interactions energy: -708.019 where: short stacking energy: -282.487 Base-Backbone interact. energy: -0.577 local terms energy: -294.844137 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -63.504 flat angles P-C4'-P energy: -48.240 tors. eta vs tors. theta energy: -79.429 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: 397 Temperature: 1.000000 Total energy: -969.883994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.883994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.883994 (E_RNA) where: Base-Base interactions energy: -680.700 where: short stacking energy: -281.452 Base-Backbone interact. energy: -0.665 local terms energy: -288.519476 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -56.952 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -82.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -917.619884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.619884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.619884 (E_RNA) where: Base-Base interactions energy: -644.456 where: short stacking energy: -264.916 Base-Backbone interact. energy: -0.374 local terms energy: -272.789857 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -61.203 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -79.977 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: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -815.688959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.688959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.688959 (E_RNA) where: Base-Base interactions energy: -568.293 where: short stacking energy: -247.875 Base-Backbone interact. energy: -0.932 local terms energy: -246.463837 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -62.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -717.005146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.005146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.005146 (E_RNA) where: Base-Base interactions energy: -494.686 where: short stacking energy: -210.315 Base-Backbone interact. energy: 1.972 local terms energy: -224.291133 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -595.176289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.176289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.176289 (E_RNA) where: Base-Base interactions energy: -377.164 where: short stacking energy: -180.434 Base-Backbone interact. energy: -0.756 local terms energy: -217.256325 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -605.753136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.753136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.753136 (E_RNA) where: Base-Base interactions energy: -384.200 where: short stacking energy: -176.682 Base-Backbone interact. energy: -1.102 local terms energy: -220.451110 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -491.753304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.753304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.753304 (E_RNA) where: Base-Base interactions energy: -291.495 where: short stacking energy: -135.789 Base-Backbone interact. energy: 0.970 local terms energy: -201.227438 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -22.596 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: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -277.882755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.882755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.882755 (E_RNA) where: Base-Base interactions energy: -105.342 where: short stacking energy: -101.091 Base-Backbone interact. energy: -2.556 local terms energy: -169.984112 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -58.644 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -10.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1050.119976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.119976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.119976 (E_RNA) where: Base-Base interactions energy: -754.918 where: short stacking energy: -292.903 Base-Backbone interact. energy: -0.686 local terms energy: -294.516499 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -64.675 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -82.986 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: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1008.324282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.324282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.324282 (E_RNA) where: Base-Base interactions energy: -721.807 where: short stacking energy: -268.756 Base-Backbone interact. energy: 1.133 local terms energy: -287.650624 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -60.528 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -77.901 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: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -972.745772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.745772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.745772 (E_RNA) where: Base-Base interactions energy: -663.625 where: short stacking energy: -281.762 Base-Backbone interact. energy: -0.120 local terms energy: -309.000799 where: bonds (distance) C4'-P energy: -60.201 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -68.419 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -85.116 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: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -926.251947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.251947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.251947 (E_RNA) where: Base-Base interactions energy: -654.061 where: short stacking energy: -271.741 Base-Backbone interact. energy: -0.749 local terms energy: -271.441639 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -78.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -834.940971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.940971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.940971 (E_RNA) where: Base-Base interactions energy: -570.485 where: short stacking energy: -259.739 Base-Backbone interact. energy: -2.196 local terms energy: -262.260408 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -71.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -724.805438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.805438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.805438 (E_RNA) where: Base-Base interactions energy: -482.558 where: short stacking energy: -203.871 Base-Backbone interact. energy: -1.425 local terms energy: -240.822748 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -43.011 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -628.788461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.788461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.788461 (E_RNA) where: Base-Base interactions energy: -406.634 where: short stacking energy: -206.152 Base-Backbone interact. energy: -0.502 local terms energy: -221.653084 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -576.402071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.402071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.402071 (E_RNA) where: Base-Base interactions energy: -365.632 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.814 local terms energy: -209.955943 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -471.781507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.781507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.781507 (E_RNA) where: Base-Base interactions energy: -298.100 where: short stacking energy: -140.552 Base-Backbone interact. energy: -1.120 local terms energy: -172.561223 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -239.410880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.410880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.410880 (E_RNA) where: Base-Base interactions energy: -102.455 where: short stacking energy: -73.952 Base-Backbone interact. energy: 6.337 local terms energy: -143.292646 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: 2.335 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: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1055.297245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.297245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.297245 (E_RNA) where: Base-Base interactions energy: -747.020 where: short stacking energy: -289.421 Base-Backbone interact. energy: -0.105 local terms energy: -308.172210 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -57.406 flat angles C4'-P-C4' energy: -65.723 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -87.419 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: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1012.452564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.452564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.452564 (E_RNA) where: Base-Base interactions energy: -723.760 where: short stacking energy: -292.980 Base-Backbone interact. energy: -2.250 local terms energy: -286.443142 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -81.454 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: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -972.725478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.725478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.725478 (E_RNA) where: Base-Base interactions energy: -677.409 where: short stacking energy: -302.152 Base-Backbone interact. energy: 0.560 local terms energy: -295.876491 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -88.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -934.034943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.034943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.034943 (E_RNA) where: Base-Base interactions energy: -651.793 where: short stacking energy: -278.273 Base-Backbone interact. energy: 0.679 local terms energy: -282.921545 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -88.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -835.497015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.497015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.497015 (E_RNA) where: Base-Base interactions energy: -582.700 where: short stacking energy: -254.529 Base-Backbone interact. energy: -1.899 local terms energy: -250.897101 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -66.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -715.781014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.781014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.781014 (E_RNA) where: Base-Base interactions energy: -477.407 where: short stacking energy: -212.197 Base-Backbone interact. energy: -0.516 local terms energy: -237.857044 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -59.522 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -55.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -641.660386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.660386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.660386 (E_RNA) where: Base-Base interactions energy: -402.346 where: short stacking energy: -204.661 Base-Backbone interact. energy: -0.298 local terms energy: -239.016569 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -46.984 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: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -564.794485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.794485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794485 (E_RNA) where: Base-Base interactions energy: -340.375 where: short stacking energy: -179.543 Base-Backbone interact. energy: -0.674 local terms energy: -223.745948 where: bonds (distance) C4'-P energy: -57.429 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -532.763372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.763372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.763372 (E_RNA) where: Base-Base interactions energy: -327.988 where: short stacking energy: -157.805 Base-Backbone interact. energy: -1.395 local terms energy: -203.380944 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -28.934 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: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -263.670000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.670000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.670000 (E_RNA) where: Base-Base interactions energy: -106.917 where: short stacking energy: -79.610 Base-Backbone interact. energy: -0.474 local terms energy: -156.278314 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: 2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1046.630328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.630328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.630328 (E_RNA) where: Base-Base interactions energy: -741.781 where: short stacking energy: -294.465 Base-Backbone interact. energy: -1.826 local terms energy: -303.023662 where: bonds (distance) C4'-P energy: -63.511 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -63.068 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -82.658 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: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1000.363472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.363472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.363472 (E_RNA) where: Base-Base interactions energy: -722.872 where: short stacking energy: -277.187 Base-Backbone interact. energy: -0.872 local terms energy: -276.619457 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -57.433 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -78.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -970.891898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.891898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.891898 (E_RNA) where: Base-Base interactions energy: -664.889 where: short stacking energy: -274.321 Base-Backbone interact. energy: -0.567 local terms energy: -305.435380 where: bonds (distance) C4'-P energy: -55.702 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -85.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -934.855635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.855635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.855635 (E_RNA) where: Base-Base interactions energy: -648.078 where: short stacking energy: -273.973 Base-Backbone interact. energy: 0.509 local terms energy: -287.286469 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -83.996 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: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -836.267343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.267343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.267343 (E_RNA) where: Base-Base interactions energy: -565.899 where: short stacking energy: -248.777 Base-Backbone interact. energy: -0.135 local terms energy: -270.233545 where: bonds (distance) C4'-P energy: -60.158 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -71.302 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -760.645339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.645339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.645339 (E_RNA) where: Base-Base interactions energy: -523.105 where: short stacking energy: -221.961 Base-Backbone interact. energy: -0.718 local terms energy: -236.822285 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -591.440894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.440894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.440894 (E_RNA) where: Base-Base interactions energy: -374.979 where: short stacking energy: -184.763 Base-Backbone interact. energy: -0.922 local terms energy: -215.539853 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -45.966 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: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -579.474374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.474374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.474374 (E_RNA) where: Base-Base interactions energy: -359.959 where: short stacking energy: -191.330 Base-Backbone interact. energy: -0.450 local terms energy: -219.065021 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -44.474 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: 400 Temperature: 1.300000 Total energy: -491.856343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.856343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.856343 (E_RNA) where: Base-Base interactions energy: -308.472 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.483 local terms energy: -182.900650 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -250.720840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.720840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.720840 (E_RNA) where: Base-Base interactions energy: -85.207 where: short stacking energy: -79.656 Base-Backbone interact. energy: -0.670 local terms energy: -164.843417 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -59.107 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1038.672909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.672909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.672909 (E_RNA) where: Base-Base interactions energy: -740.240 where: short stacking energy: -292.539 Base-Backbone interact. energy: -1.107 local terms energy: -297.326243 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -68.390 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -83.474 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1019.990253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.990253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.990253 (E_RNA) where: Base-Base interactions energy: -726.635 where: short stacking energy: -282.868 Base-Backbone interact. energy: -0.914 local terms energy: -292.441260 where: bonds (distance) C4'-P energy: -58.965 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -65.367 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -79.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -970.880045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.880045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.880045 (E_RNA) where: Base-Base interactions energy: -686.328 where: short stacking energy: -285.530 Base-Backbone interact. energy: -0.108 local terms energy: -284.444588 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -63.920 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -85.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -913.132798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.132798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.132798 (E_RNA) where: Base-Base interactions energy: -626.279 where: short stacking energy: -257.061 Base-Backbone interact. energy: -0.058 local terms energy: -286.795965 where: bonds (distance) C4'-P energy: -57.355 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -44.357 tors. eta vs tors. theta energy: -74.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -863.003649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.003649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.003649 (E_RNA) where: Base-Base interactions energy: -589.053 where: short stacking energy: -256.525 Base-Backbone interact. energy: 1.588 local terms energy: -275.539067 where: bonds (distance) C4'-P energy: -58.917 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -76.450 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -767.794828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.794828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.794828 (E_RNA) where: Base-Base interactions energy: -534.995 where: short stacking energy: -231.609 Base-Backbone interact. energy: -0.392 local terms energy: -232.407615 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -59.208 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -61.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -597.253589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.253589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.253589 (E_RNA) where: Base-Base interactions energy: -389.212 where: short stacking energy: -175.000 Base-Backbone interact. energy: -0.423 local terms energy: -207.618188 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -572.592004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.592004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.592004 (E_RNA) where: Base-Base interactions energy: -367.901 where: short stacking energy: -176.995 Base-Backbone interact. energy: -0.901 local terms energy: -203.790072 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -467.341492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.341492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.341492 (E_RNA) where: Base-Base interactions energy: -295.964 where: short stacking energy: -144.582 Base-Backbone interact. energy: 2.007 local terms energy: -173.385185 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -247.469806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.469806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.469806 (E_RNA) where: Base-Base interactions energy: -104.333 where: short stacking energy: -69.778 Base-Backbone interact. energy: 0.797 local terms energy: -143.933671 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: 5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1056.464834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.464834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.464834 (E_RNA) where: Base-Base interactions energy: -754.603 where: short stacking energy: -302.053 Base-Backbone interact. energy: -1.148 local terms energy: -300.714565 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -67.779 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -90.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -995.614296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.614296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.614296 (E_RNA) where: Base-Base interactions energy: -714.782 where: short stacking energy: -273.362 Base-Backbone interact. energy: -0.116 local terms energy: -280.715837 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -79.098 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: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -964.605443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.605443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.605443 (E_RNA) where: Base-Base interactions energy: -677.916 where: short stacking energy: -282.701 Base-Backbone interact. energy: -0.062 local terms energy: -286.627826 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -86.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -932.660651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.660651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.660651 (E_RNA) where: Base-Base interactions energy: -644.444 where: short stacking energy: -265.870 Base-Backbone interact. energy: -0.898 local terms energy: -287.318606 where: bonds (distance) C4'-P energy: -54.294 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -89.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -843.627116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.627116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.627116 (E_RNA) where: Base-Base interactions energy: -573.320 where: short stacking energy: -262.781 Base-Backbone interact. energy: -0.287 local terms energy: -270.020462 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -79.910 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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -753.471989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.471989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.471989 (E_RNA) where: Base-Base interactions energy: -516.596 where: short stacking energy: -214.023 Base-Backbone interact. energy: 1.082 local terms energy: -237.957680 where: bonds (distance) C4'-P energy: -57.851 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -681.385028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.385028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.385028 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -204.800 Base-Backbone interact. energy: -0.219 local terms energy: -243.862016 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -564.794096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.794096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794096 (E_RNA) where: Base-Base interactions energy: -349.407 where: short stacking energy: -170.310 Base-Backbone interact. energy: 6.905 local terms energy: -222.291826 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -507.482862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.482862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.482862 (E_RNA) where: Base-Base interactions energy: -310.667 where: short stacking energy: -141.407 Base-Backbone interact. energy: 0.930 local terms energy: -197.745619 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -24.771 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: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -248.761625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.761625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.761625 (E_RNA) where: Base-Base interactions energy: -99.370 where: short stacking energy: -91.465 Base-Backbone interact. energy: 3.019 local terms energy: -152.411059 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -1.002 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: 403 Temperature: 0.900000 Total energy: -1060.535773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.535773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.535773 (E_RNA) where: Base-Base interactions energy: -743.874 where: short stacking energy: -293.418 Base-Backbone interact. energy: -2.373 local terms energy: -314.289015 where: bonds (distance) C4'-P energy: -62.853 bonds (distance) P-C4' energy: -59.216 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -46.444 tors. eta vs tors. theta energy: -86.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1013.863200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.863200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.863200 (E_RNA) where: Base-Base interactions energy: -728.627 where: short stacking energy: -282.295 Base-Backbone interact. energy: -1.401 local terms energy: -283.835070 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -62.434 flat angles C4'-P-C4' energy: -65.672 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -78.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -980.052316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.052316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.052316 (E_RNA) where: Base-Base interactions energy: -682.724 where: short stacking energy: -289.492 Base-Backbone interact. energy: -2.538 local terms energy: -294.790334 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -48.684 tors. eta vs tors. theta energy: -85.840 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: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -935.298561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.298561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.298561 (E_RNA) where: Base-Base interactions energy: -652.820 where: short stacking energy: -262.983 Base-Backbone interact. energy: -0.572 local terms energy: -281.906885 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -83.938 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: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -846.129884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.129884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.129884 (E_RNA) where: Base-Base interactions energy: -576.199 where: short stacking energy: -264.552 Base-Backbone interact. energy: -0.755 local terms energy: -269.176223 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -70.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -752.616777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.616777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.616777 (E_RNA) where: Base-Base interactions energy: -501.839 where: short stacking energy: -222.845 Base-Backbone interact. energy: -0.692 local terms energy: -250.086204 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -61.458 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: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -663.850531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.850531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.850531 (E_RNA) where: Base-Base interactions energy: -436.277 where: short stacking energy: -198.117 Base-Backbone interact. energy: 3.940 local terms energy: -231.513088 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -63.158 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -42.950 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: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -507.376287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.376287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.376287 (E_RNA) where: Base-Base interactions energy: -295.502 where: short stacking energy: -147.070 Base-Backbone interact. energy: 0.090 local terms energy: -211.963558 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -60.251 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -22.936 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -561.543071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.543071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.543071 (E_RNA) where: Base-Base interactions energy: -353.129 where: short stacking energy: -176.160 Base-Backbone interact. energy: -0.612 local terms energy: -207.801684 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -27.693 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: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -257.445220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.445220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.445220 (E_RNA) where: Base-Base interactions energy: -90.638 where: short stacking energy: -85.389 Base-Backbone interact. energy: 0.290 local terms energy: -167.096595 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: 3.893 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: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1044.279931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.279931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.279931 (E_RNA) where: Base-Base interactions energy: -737.691 where: short stacking energy: -281.763 Base-Backbone interact. energy: 1.820 local terms energy: -308.408721 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -62.539 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -44.281 tors. eta vs tors. theta energy: -88.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1028.697063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.697063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.697063 (E_RNA) where: Base-Base interactions energy: -734.081 where: short stacking energy: -288.251 Base-Backbone interact. energy: -0.421 local terms energy: -294.195216 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -63.524 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -87.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -970.184854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.184854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.184854 (E_RNA) where: Base-Base interactions energy: -665.679 where: short stacking energy: -282.958 Base-Backbone interact. energy: -3.908 local terms energy: -300.598291 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -63.538 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -86.907 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: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -905.961308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.961308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.961308 (E_RNA) where: Base-Base interactions energy: -627.202 where: short stacking energy: -268.387 Base-Backbone interact. energy: -0.796 local terms energy: -277.963442 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -81.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -835.394630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.394630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.394630 (E_RNA) where: Base-Base interactions energy: -570.074 where: short stacking energy: -238.206 Base-Backbone interact. energy: -0.809 local terms energy: -264.511623 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -70.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -774.041518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.041518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.041518 (E_RNA) where: Base-Base interactions energy: -534.968 where: short stacking energy: -215.471 Base-Backbone interact. energy: 0.510 local terms energy: -239.583488 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -44.608 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -701.647498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.647498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.647498 (E_RNA) where: Base-Base interactions energy: -473.149 where: short stacking energy: -216.728 Base-Backbone interact. energy: 0.525 local terms energy: -229.023453 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -33.122 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: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -506.253493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.253493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.253493 (E_RNA) where: Base-Base interactions energy: -301.240 where: short stacking energy: -153.166 Base-Backbone interact. energy: 0.283 local terms energy: -205.297089 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -544.761502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.761502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.761502 (E_RNA) where: Base-Base interactions energy: -336.368 where: short stacking energy: -175.862 Base-Backbone interact. energy: -0.630 local terms energy: -207.762828 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -236.201827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.201827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.201827 (E_RNA) where: Base-Base interactions energy: -89.298 where: short stacking energy: -72.705 Base-Backbone interact. energy: 1.925 local terms energy: -148.828328 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: 5.705 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: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1044.972456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.972456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.972456 (E_RNA) where: Base-Base interactions energy: -744.836 where: short stacking energy: -302.712 Base-Backbone interact. energy: 0.002 local terms energy: -300.139269 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -85.342 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: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1028.808302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.808302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.808302 (E_RNA) where: Base-Base interactions energy: -735.604 where: short stacking energy: -286.105 Base-Backbone interact. energy: -1.819 local terms energy: -291.385464 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -63.134 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -82.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -976.141535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.141535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.141535 (E_RNA) where: Base-Base interactions energy: -682.470 where: short stacking energy: -288.009 Base-Backbone interact. energy: -1.271 local terms energy: -292.401006 where: bonds (distance) C4'-P energy: -58.335 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -85.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -912.969982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.969982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.969982 (E_RNA) where: Base-Base interactions energy: -621.196 where: short stacking energy: -274.290 Base-Backbone interact. energy: -0.830 local terms energy: -290.944105 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -66.936 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -78.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -835.530046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.530046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.530046 (E_RNA) where: Base-Base interactions energy: -581.483 where: short stacking energy: -252.108 Base-Backbone interact. energy: -1.316 local terms energy: -252.730687 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -71.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -795.537106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.537106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.537106 (E_RNA) where: Base-Base interactions energy: -546.787 where: short stacking energy: -230.698 Base-Backbone interact. energy: -2.960 local terms energy: -245.789255 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -46.078 tors. eta vs tors. theta energy: -55.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -690.010114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.010114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.010114 (E_RNA) where: Base-Base interactions energy: -455.697 where: short stacking energy: -211.050 Base-Backbone interact. energy: 0.315 local terms energy: -234.628286 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -554.404620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.404620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.404620 (E_RNA) where: Base-Base interactions energy: -363.699 where: short stacking energy: -164.910 Base-Backbone interact. energy: -1.932 local terms energy: -188.772693 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -486.668743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.668743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.668743 (E_RNA) where: Base-Base interactions energy: -298.576 where: short stacking energy: -154.365 Base-Backbone interact. energy: 0.746 local terms energy: -188.838170 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -275.807538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.807538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.807538 (E_RNA) where: Base-Base interactions energy: -119.088 where: short stacking energy: -75.678 Base-Backbone interact. energy: 1.013 local terms energy: -157.733067 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: 0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1020.463681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.463681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.463681 (E_RNA) where: Base-Base interactions energy: -740.670 where: short stacking energy: -285.576 Base-Backbone interact. energy: -0.027 local terms energy: -279.766799 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -63.654 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -84.169 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: 406 Temperature: 0.950000 Total energy: -1038.757264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.757264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.757264 (E_RNA) where: Base-Base interactions energy: -746.391 where: short stacking energy: -289.799 Base-Backbone interact. energy: -0.943 local terms energy: -291.423224 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -67.190 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -85.277 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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -983.168261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.168261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.168261 (E_RNA) where: Base-Base interactions energy: -669.836 where: short stacking energy: -294.708 Base-Backbone interact. energy: -0.858 local terms energy: -312.473835 where: bonds (distance) C4'-P energy: -60.733 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -66.423 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -88.467 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: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -871.776863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.776863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.776863 (E_RNA) where: Base-Base interactions energy: -602.462 where: short stacking energy: -261.834 Base-Backbone interact. energy: -1.419 local terms energy: -267.895067 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -76.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -867.341040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.341040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.341040 (E_RNA) where: Base-Base interactions energy: -600.591 where: short stacking energy: -256.970 Base-Backbone interact. energy: -0.543 local terms energy: -266.207015 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -70.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -769.926522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.926522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.926522 (E_RNA) where: Base-Base interactions energy: -554.190 where: short stacking energy: -229.083 Base-Backbone interact. energy: -0.062 local terms energy: -215.674014 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -669.990009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.990009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.990009 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -187.071 Base-Backbone interact. energy: -2.580 local terms energy: -221.773676 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -56.994 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -552.224447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.224447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.224447 (E_RNA) where: Base-Base interactions energy: -353.565 where: short stacking energy: -160.607 Base-Backbone interact. energy: -1.974 local terms energy: -196.684992 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -31.919 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: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -469.769679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.769679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.769679 (E_RNA) where: Base-Base interactions energy: -286.280 where: short stacking energy: -136.284 Base-Backbone interact. energy: -0.556 local terms energy: -182.933906 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -12.857 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: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -233.370290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.370290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.370290 (E_RNA) where: Base-Base interactions energy: -84.942 where: short stacking energy: -70.484 Base-Backbone interact. energy: 2.919 local terms energy: -151.347449 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -60.227 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: 10.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1040.767392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.767392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.767392 (E_RNA) where: Base-Base interactions energy: -743.240 where: short stacking energy: -282.878 Base-Backbone interact. energy: -1.565 local terms energy: -295.963057 where: bonds (distance) C4'-P energy: -58.196 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -63.691 flat angles P-C4'-P energy: -47.765 tors. eta vs tors. theta energy: -75.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1037.777432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.777432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.777432 (E_RNA) where: Base-Base interactions energy: -739.618 where: short stacking energy: -299.130 Base-Backbone interact. energy: -1.168 local terms energy: -296.991413 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -64.548 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -87.157 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: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -971.285837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.285837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.285837 (E_RNA) where: Base-Base interactions energy: -686.570 where: short stacking energy: -295.777 Base-Backbone interact. energy: -0.975 local terms energy: -283.741151 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -57.663 flat angles P-C4'-P energy: -49.501 tors. eta vs tors. theta energy: -80.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -890.157215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.157215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.157215 (E_RNA) where: Base-Base interactions energy: -638.543 where: short stacking energy: -261.910 Base-Backbone interact. energy: -0.334 local terms energy: -251.279768 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -67.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -869.578013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.578013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.578013 (E_RNA) where: Base-Base interactions energy: -602.245 where: short stacking energy: -253.670 Base-Backbone interact. energy: -0.115 local terms energy: -267.217134 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -69.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -762.977353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.977353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.977353 (E_RNA) where: Base-Base interactions energy: -528.494 where: short stacking energy: -209.880 Base-Backbone interact. energy: -2.315 local terms energy: -232.168237 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -45.645 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: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -680.603956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.603956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.603956 (E_RNA) where: Base-Base interactions energy: -469.992 where: short stacking energy: -211.153 Base-Backbone interact. energy: -0.916 local terms energy: -209.695974 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -52.487 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: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -568.281667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.281667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.281667 (E_RNA) where: Base-Base interactions energy: -351.422 where: short stacking energy: -177.552 Base-Backbone interact. energy: -0.041 local terms energy: -216.818101 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -517.635259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.635259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.635259 (E_RNA) where: Base-Base interactions energy: -329.498 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.798 local terms energy: -187.339587 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -257.015191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.015191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.015191 (E_RNA) where: Base-Base interactions energy: -88.996 where: short stacking energy: -66.794 Base-Backbone interact. energy: -1.703 local terms energy: -166.315942 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: 2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1045.490778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.490778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.490778 (E_RNA) where: Base-Base interactions energy: -728.242 where: short stacking energy: -290.128 Base-Backbone interact. energy: 0.130 local terms energy: -317.377917 where: bonds (distance) C4'-P energy: -59.492 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -69.373 flat angles P-C4'-P energy: -46.456 tors. eta vs tors. theta energy: -86.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1027.386701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.386701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.386701 (E_RNA) where: Base-Base interactions energy: -744.297 where: short stacking energy: -291.514 Base-Backbone interact. energy: 0.329 local terms energy: -283.418275 where: bonds (distance) C4'-P energy: -60.290 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -77.956 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: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -984.426139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.426139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.426139 (E_RNA) where: Base-Base interactions energy: -701.547 where: short stacking energy: -306.807 Base-Backbone interact. energy: -0.979 local terms energy: -281.899754 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -60.564 flat angles C4'-P-C4' energy: -64.482 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -80.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -902.194803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.194803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.194803 (E_RNA) where: Base-Base interactions energy: -621.137 where: short stacking energy: -265.847 Base-Backbone interact. energy: -0.017 local terms energy: -281.040730 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -73.242 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: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -793.927666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.927666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.927666 (E_RNA) where: Base-Base interactions energy: -543.315 where: short stacking energy: -235.575 Base-Backbone interact. energy: -0.541 local terms energy: -250.072648 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -54.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -834.249184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.249184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.249184 (E_RNA) where: Base-Base interactions energy: -582.278 where: short stacking energy: -227.135 Base-Backbone interact. energy: -1.922 local terms energy: -250.049093 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -60.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -737.994851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.994851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.994851 (E_RNA) where: Base-Base interactions energy: -478.826 where: short stacking energy: -206.453 Base-Backbone interact. energy: -1.215 local terms energy: -257.953731 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -59.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -563.552032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.552032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.552032 (E_RNA) where: Base-Base interactions energy: -355.369 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.892 local terms energy: -207.291284 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -33.969 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: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -553.866163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.866163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.866163 (E_RNA) where: Base-Base interactions energy: -348.940 where: short stacking energy: -160.198 Base-Backbone interact. energy: -4.480 local terms energy: -200.445211 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -239.554502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.554502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.554502 (E_RNA) where: Base-Base interactions energy: -80.746 where: short stacking energy: -66.425 Base-Backbone interact. energy: 0.010 local terms energy: -158.817956 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: 0.996 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: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1044.887908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.887908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.887908 (E_RNA) where: Base-Base interactions energy: -738.405 where: short stacking energy: -293.179 Base-Backbone interact. energy: -0.777 local terms energy: -305.705417 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -74.960 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -88.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1031.898461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.898461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.898461 (E_RNA) where: Base-Base interactions energy: -742.369 where: short stacking energy: -301.833 Base-Backbone interact. energy: -0.020 local terms energy: -289.508705 where: bonds (distance) C4'-P energy: -65.503 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -76.352 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: 409 Temperature: 1.000000 Total energy: -990.964601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.964601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.964601 (E_RNA) where: Base-Base interactions energy: -696.882 where: short stacking energy: -304.312 Base-Backbone interact. energy: -0.463 local terms energy: -293.619787 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -63.751 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -90.650 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: 409 Temperature: 1.050000 Total energy: -900.288234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.288234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.288234 (E_RNA) where: Base-Base interactions energy: -613.123 where: short stacking energy: -273.626 Base-Backbone interact. energy: -0.752 local terms energy: -286.413757 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -59.508 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -80.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -841.003803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.003803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.003803 (E_RNA) where: Base-Base interactions energy: -589.825 where: short stacking energy: -246.479 Base-Backbone interact. energy: 0.065 local terms energy: -251.243582 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -62.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -801.749574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.749574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.749574 (E_RNA) where: Base-Base interactions energy: -538.465 where: short stacking energy: -237.846 Base-Backbone interact. energy: -0.834 local terms energy: -262.450587 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -775.300659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.300659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.300659 (E_RNA) where: Base-Base interactions energy: -525.927 where: short stacking energy: -231.833 Base-Backbone interact. energy: -0.334 local terms energy: -249.039432 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -584.793197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.793197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.793197 (E_RNA) where: Base-Base interactions energy: -374.951 where: short stacking energy: -177.174 Base-Backbone interact. energy: 0.651 local terms energy: -210.493695 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -551.959622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.959622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.959622 (E_RNA) where: Base-Base interactions energy: -336.244 where: short stacking energy: -176.782 Base-Backbone interact. energy: -1.237 local terms energy: -214.478758 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -225.801104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.801104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.801104 (E_RNA) where: Base-Base interactions energy: -71.651 where: short stacking energy: -67.567 Base-Backbone interact. energy: 0.911 local terms energy: -155.061633 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: 7.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1022.687755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.687755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.687755 (E_RNA) where: Base-Base interactions energy: -748.768 where: short stacking energy: -289.100 Base-Backbone interact. energy: -0.219 local terms energy: -273.701486 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -64.523 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -78.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1027.520748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.520748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.520748 (E_RNA) where: Base-Base interactions energy: -708.450 where: short stacking energy: -285.770 Base-Backbone interact. energy: -1.083 local terms energy: -317.988018 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -61.251 flat angles C4'-P-C4' energy: -68.429 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -84.048 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -983.315484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.315484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.315484 (E_RNA) where: Base-Base interactions energy: -663.745 where: short stacking energy: -290.445 Base-Backbone interact. energy: -0.081 local terms energy: -319.489990 where: bonds (distance) C4'-P energy: -55.636 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -53.283 tors. eta vs tors. theta energy: -92.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -923.768633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.768633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.768633 (E_RNA) where: Base-Base interactions energy: -653.985 where: short stacking energy: -278.955 Base-Backbone interact. energy: 0.084 local terms energy: -269.867243 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -57.024 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -80.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -790.768174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.768174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.768174 (E_RNA) where: Base-Base interactions energy: -551.707 where: short stacking energy: -230.468 Base-Backbone interact. energy: -2.242 local terms energy: -236.819607 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -729.971130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.971130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.971130 (E_RNA) where: Base-Base interactions energy: -484.559 where: short stacking energy: -229.327 Base-Backbone interact. energy: -0.381 local terms energy: -245.030470 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -68.554 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: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -684.084940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.084940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.084940 (E_RNA) where: Base-Base interactions energy: -471.750 where: short stacking energy: -197.595 Base-Backbone interact. energy: 2.519 local terms energy: -214.853859 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -45.372 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: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -568.206440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.206440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.206440 (E_RNA) where: Base-Base interactions energy: -341.890 where: short stacking energy: -181.918 Base-Backbone interact. energy: -0.584 local terms energy: -225.731907 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -537.531787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.531787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.531787 (E_RNA) where: Base-Base interactions energy: -347.692 where: short stacking energy: -159.669 Base-Backbone interact. energy: 2.623 local terms energy: -192.462397 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -259.305680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.305680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.305680 (E_RNA) where: Base-Base interactions energy: -80.025 where: short stacking energy: -63.125 Base-Backbone interact. energy: -0.311 local terms energy: -178.969325 where: bonds (distance) C4'-P energy: -58.594 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -34.214 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: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1012.659200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.659200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.659200 (E_RNA) where: Base-Base interactions energy: -721.730 where: short stacking energy: -281.531 Base-Backbone interact. energy: 1.037 local terms energy: -291.966603 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -79.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1035.038581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.038581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.038581 (E_RNA) where: Base-Base interactions energy: -726.847 where: short stacking energy: -277.002 Base-Backbone interact. energy: -0.709 local terms energy: -307.482928 where: bonds (distance) C4'-P energy: -60.849 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -64.714 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -83.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1003.099400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.099400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.099400 (E_RNA) where: Base-Base interactions energy: -696.324 where: short stacking energy: -289.071 Base-Backbone interact. energy: -0.467 local terms energy: -306.308227 where: bonds (distance) C4'-P energy: -57.759 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -90.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -901.932876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.932876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.932876 (E_RNA) where: Base-Base interactions energy: -614.587 where: short stacking energy: -276.715 Base-Backbone interact. energy: -0.807 local terms energy: -286.538467 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -86.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -790.196851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.196851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.196851 (E_RNA) where: Base-Base interactions energy: -548.223 where: short stacking energy: -232.147 Base-Backbone interact. energy: -0.111 local terms energy: -241.862933 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -735.904415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.904415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.904415 (E_RNA) where: Base-Base interactions energy: -494.349 where: short stacking energy: -214.252 Base-Backbone interact. energy: -2.072 local terms energy: -239.483322 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -60.974 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: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -726.410765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.410765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.410765 (E_RNA) where: Base-Base interactions energy: -505.421 where: short stacking energy: -222.461 Base-Backbone interact. energy: -1.114 local terms energy: -219.875716 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -543.609984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.609984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.609984 (E_RNA) where: Base-Base interactions energy: -341.616 where: short stacking energy: -163.459 Base-Backbone interact. energy: 3.367 local terms energy: -205.361510 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -536.129114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.129114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.129114 (E_RNA) where: Base-Base interactions energy: -335.177 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.773 local terms energy: -200.179101 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -32.016 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: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -239.536128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.536128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.536128 (E_RNA) where: Base-Base interactions energy: -80.349 where: short stacking energy: -70.822 Base-Backbone interact. energy: 2.507 local terms energy: -161.693763 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: 2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1052.313681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.313681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.313681 (E_RNA) where: Base-Base interactions energy: -750.259 where: short stacking energy: -294.129 Base-Backbone interact. energy: -1.992 local terms energy: -300.062312 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -62.422 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -82.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -996.286433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.286433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.286433 (E_RNA) where: Base-Base interactions energy: -719.532 where: short stacking energy: -273.392 Base-Backbone interact. energy: -0.947 local terms energy: -275.808250 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -78.663 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: 412 Temperature: 1.000000 Total energy: -990.978710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.978710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.978710 (E_RNA) where: Base-Base interactions energy: -692.870 where: short stacking energy: -295.515 Base-Backbone interact. energy: -0.860 local terms energy: -297.248323 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -61.793 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -90.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -915.986030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.986030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.986030 (E_RNA) where: Base-Base interactions energy: -637.577 where: short stacking energy: -265.615 Base-Backbone interact. energy: -0.670 local terms energy: -277.739020 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -81.750 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: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -811.262467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.262467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.262467 (E_RNA) where: Base-Base interactions energy: -559.806 where: short stacking energy: -240.384 Base-Backbone interact. energy: -0.788 local terms energy: -250.668580 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -63.986 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -717.262766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.262766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.262766 (E_RNA) where: Base-Base interactions energy: -487.297 where: short stacking energy: -224.472 Base-Backbone interact. energy: 3.307 local terms energy: -233.272500 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -805.906279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.906279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.906279 (E_RNA) where: Base-Base interactions energy: -552.051 where: short stacking energy: -239.540 Base-Backbone interact. energy: -1.324 local terms energy: -252.531247 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -66.218 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: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -537.382605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.382605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.382605 (E_RNA) where: Base-Base interactions energy: -330.649 where: short stacking energy: -168.109 Base-Backbone interact. energy: 1.651 local terms energy: -208.384222 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -557.181739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.181739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.181739 (E_RNA) where: Base-Base interactions energy: -359.026 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.818 local terms energy: -197.337452 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -271.816155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.816155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.816155 (E_RNA) where: Base-Base interactions energy: -90.274 where: short stacking energy: -80.448 Base-Backbone interact. energy: 1.126 local terms energy: -182.667785 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -11.544 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: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1055.565424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.565424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.565424 (E_RNA) where: Base-Base interactions energy: -751.075 where: short stacking energy: -294.373 Base-Backbone interact. energy: -0.758 local terms energy: -303.732393 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -66.832 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -85.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1007.641498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.641498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.641498 (E_RNA) where: Base-Base interactions energy: -704.119 where: short stacking energy: -307.770 Base-Backbone interact. energy: -0.742 local terms energy: -302.780538 where: bonds (distance) C4'-P energy: -55.105 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -45.209 tors. eta vs tors. theta energy: -91.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -973.947786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.947786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.947786 (E_RNA) where: Base-Base interactions energy: -694.344 where: short stacking energy: -270.132 Base-Backbone interact. energy: -0.160 local terms energy: -279.443317 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -885.481204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.481204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.481204 (E_RNA) where: Base-Base interactions energy: -608.757 where: short stacking energy: -265.557 Base-Backbone interact. energy: -1.292 local terms energy: -275.432176 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -67.325 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -71.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -835.381215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.381215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.381215 (E_RNA) where: Base-Base interactions energy: -570.983 where: short stacking energy: -244.690 Base-Backbone interact. energy: -0.376 local terms energy: -264.022424 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -59.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -854.559694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.559694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.559694 (E_RNA) where: Base-Base interactions energy: -607.048 where: short stacking energy: -251.392 Base-Backbone interact. energy: -1.783 local terms energy: -245.728657 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -70.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -680.182814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.182814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.182814 (E_RNA) where: Base-Base interactions energy: -460.238 where: short stacking energy: -195.935 Base-Backbone interact. energy: -0.692 local terms energy: -219.252275 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -582.129153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.129153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.129153 (E_RNA) where: Base-Base interactions energy: -360.767 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.162 local terms energy: -221.200210 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -550.281657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.281657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.281657 (E_RNA) where: Base-Base interactions energy: -343.780 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.517 local terms energy: -205.984720 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -250.422583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.422583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.422583 (E_RNA) where: Base-Base interactions energy: -114.732 where: short stacking energy: -84.260 Base-Backbone interact. energy: 4.574 local terms energy: -140.264997 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: 10.569 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: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1067.757761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.757761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.757761 (E_RNA) where: Base-Base interactions energy: -768.858 where: short stacking energy: -299.757 Base-Backbone interact. energy: -0.946 local terms energy: -297.954053 where: bonds (distance) C4'-P energy: -57.159 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -68.923 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -83.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1001.569137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.569137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.569137 (E_RNA) where: Base-Base interactions energy: -696.128 where: short stacking energy: -301.837 Base-Backbone interact. energy: -0.809 local terms energy: -304.632239 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -59.434 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -89.148 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: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -989.332550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.332550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.332550 (E_RNA) where: Base-Base interactions energy: -711.618 where: short stacking energy: -264.585 Base-Backbone interact. energy: 1.316 local terms energy: -279.029891 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -75.821 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -907.316534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.316534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.316534 (E_RNA) where: Base-Base interactions energy: -630.120 where: short stacking energy: -272.507 Base-Backbone interact. energy: -0.573 local terms energy: -276.623784 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -72.600 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: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -842.642151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.642151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.642151 (E_RNA) where: Base-Base interactions energy: -573.511 where: short stacking energy: -238.392 Base-Backbone interact. energy: -0.783 local terms energy: -268.348809 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -64.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -769.518749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.518749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.518749 (E_RNA) where: Base-Base interactions energy: -545.559 where: short stacking energy: -231.514 Base-Backbone interact. energy: -1.311 local terms energy: -222.649604 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -55.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -689.173219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.173219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.173219 (E_RNA) where: Base-Base interactions energy: -482.524 where: short stacking energy: -209.661 Base-Backbone interact. energy: 1.663 local terms energy: -208.312097 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -44.131 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: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -587.094943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.094943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.094943 (E_RNA) where: Base-Base interactions energy: -369.734 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.738 local terms energy: -216.622508 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -550.222505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.222505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.222505 (E_RNA) where: Base-Base interactions energy: -334.150 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.607 local terms energy: -215.465442 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -233.620288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.620288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.620288 (E_RNA) where: Base-Base interactions energy: -80.711 where: short stacking energy: -76.605 Base-Backbone interact. energy: -0.550 local terms energy: -152.359191 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -5.597 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: 415 Temperature: 0.900000 Total energy: -1051.479412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.479412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.479412 (E_RNA) where: Base-Base interactions energy: -736.086 where: short stacking energy: -288.154 Base-Backbone interact. energy: -2.456 local terms energy: -312.937106 where: bonds (distance) C4'-P energy: -60.687 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -67.683 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -87.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1023.000968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.000968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.000968 (E_RNA) where: Base-Base interactions energy: -719.622 where: short stacking energy: -301.641 Base-Backbone interact. energy: -2.414 local terms energy: -300.964954 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -61.836 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -83.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -980.627723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.627723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.627723 (E_RNA) where: Base-Base interactions energy: -715.227 where: short stacking energy: -273.779 Base-Backbone interact. energy: -1.112 local terms energy: -264.288940 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -900.248898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.248898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.248898 (E_RNA) where: Base-Base interactions energy: -613.224 where: short stacking energy: -266.151 Base-Backbone interact. energy: 2.263 local terms energy: -289.287665 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -79.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -872.491961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.491961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.491961 (E_RNA) where: Base-Base interactions energy: -605.667 where: short stacking energy: -260.523 Base-Backbone interact. energy: -0.076 local terms energy: -266.748984 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -76.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -759.614022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.614022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.614022 (E_RNA) where: Base-Base interactions energy: -516.358 where: short stacking energy: -220.147 Base-Backbone interact. energy: -1.009 local terms energy: -242.246878 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -57.481 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -677.887387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.887387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.887387 (E_RNA) where: Base-Base interactions energy: -462.246 where: short stacking energy: -180.884 Base-Backbone interact. energy: -2.059 local terms energy: -213.582717 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -588.362745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.362745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.362745 (E_RNA) where: Base-Base interactions energy: -375.453 where: short stacking energy: -180.737 Base-Backbone interact. energy: -0.934 local terms energy: -211.975316 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -33.403 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: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -527.165934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.165934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.165934 (E_RNA) where: Base-Base interactions energy: -316.770 where: short stacking energy: -153.322 Base-Backbone interact. energy: 0.033 local terms energy: -210.429139 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -33.207 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: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -241.335288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.335288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.335288 (E_RNA) where: Base-Base interactions energy: -109.335 where: short stacking energy: -83.057 Base-Backbone interact. energy: -2.935 local terms energy: -129.065622 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: 4.546 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: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1051.689651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.689651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.689651 (E_RNA) where: Base-Base interactions energy: -747.570 where: short stacking energy: -294.215 Base-Backbone interact. energy: -0.600 local terms energy: -303.519131 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -61.349 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -90.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1022.024835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.024835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.024835 (E_RNA) where: Base-Base interactions energy: -707.428 where: short stacking energy: -301.509 Base-Backbone interact. energy: -2.341 local terms energy: -312.255207 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -63.274 flat angles C4'-P-C4' energy: -63.845 flat angles P-C4'-P energy: -46.315 tors. eta vs tors. theta energy: -88.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1005.147140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.147140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.147140 (E_RNA) where: Base-Base interactions energy: -729.514 where: short stacking energy: -287.612 Base-Backbone interact. energy: -0.548 local terms energy: -275.085181 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -61.975 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -75.569 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: 416 Temperature: 1.050000 Total energy: -919.948247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.948247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.948247 (E_RNA) where: Base-Base interactions energy: -645.845 where: short stacking energy: -267.412 Base-Backbone interact. energy: 1.823 local terms energy: -275.926285 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -61.770 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -77.220 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: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -874.423389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.423389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.423389 (E_RNA) where: Base-Base interactions energy: -607.678 where: short stacking energy: -258.527 Base-Backbone interact. energy: -0.632 local terms energy: -266.113011 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -70.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -743.951856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.951856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.951856 (E_RNA) where: Base-Base interactions energy: -542.810 where: short stacking energy: -205.056 Base-Backbone interact. energy: 1.856 local terms energy: -202.997777 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -714.637364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.637364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.637364 (E_RNA) where: Base-Base interactions energy: -482.211 where: short stacking energy: -211.436 Base-Backbone interact. energy: -1.644 local terms energy: -230.782595 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -53.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -600.120213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.120213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.120213 (E_RNA) where: Base-Base interactions energy: -370.242 where: short stacking energy: -187.106 Base-Backbone interact. energy: -0.464 local terms energy: -229.413920 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -502.191344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.191344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.191344 (E_RNA) where: Base-Base interactions energy: -300.939 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.831 local terms energy: -200.422267 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -238.475123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.475123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.475123 (E_RNA) where: Base-Base interactions energy: -91.569 where: short stacking energy: -65.901 Base-Backbone interact. energy: 2.920 local terms energy: -149.825950 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: 7.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1043.121013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.121013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.121013 (E_RNA) where: Base-Base interactions energy: -732.904 where: short stacking energy: -288.286 Base-Backbone interact. energy: -0.456 local terms energy: -309.760988 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -66.874 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -87.109 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: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1016.674357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.674357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.674357 (E_RNA) where: Base-Base interactions energy: -726.660 where: short stacking energy: -275.573 Base-Backbone interact. energy: -1.312 local terms energy: -288.702541 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -44.983 tors. eta vs tors. theta energy: -81.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -989.484254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.484254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.484254 (E_RNA) where: Base-Base interactions energy: -691.087 where: short stacking energy: -300.064 Base-Backbone interact. energy: -1.919 local terms energy: -296.478878 where: bonds (distance) C4'-P energy: -59.257 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -88.230 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: 417 Temperature: 1.050000 Total energy: -904.757329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.757329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.757329 (E_RNA) where: Base-Base interactions energy: -646.934 where: short stacking energy: -276.695 Base-Backbone interact. energy: -0.538 local terms energy: -257.285411 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -61.704 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -72.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -896.187583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.187583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.187583 (E_RNA) where: Base-Base interactions energy: -623.057 where: short stacking energy: -251.408 Base-Backbone interact. energy: -0.345 local terms energy: -272.784751 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -75.518 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: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -734.378123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.378123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.378123 (E_RNA) where: Base-Base interactions energy: -504.849 where: short stacking energy: -208.083 Base-Backbone interact. energy: 1.029 local terms energy: -230.557840 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -51.918 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -696.803280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.803280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.803280 (E_RNA) where: Base-Base interactions energy: -471.026 where: short stacking energy: -187.269 Base-Backbone interact. energy: -1.161 local terms energy: -224.617044 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -585.747071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.747071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.747071 (E_RNA) where: Base-Base interactions energy: -361.507 where: short stacking energy: -204.193 Base-Backbone interact. energy: -1.863 local terms energy: -222.377465 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -50.286 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: 417 Temperature: 1.300000 Total energy: -501.753401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.753401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.753401 (E_RNA) where: Base-Base interactions energy: -300.338 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.869 local terms energy: -200.547195 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -35.609 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: 417 Temperature: 1.350000 Total energy: -255.378426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.378426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.378426 (E_RNA) where: Base-Base interactions energy: -113.310 where: short stacking energy: -79.944 Base-Backbone interact. energy: 2.617 local terms energy: -144.684772 where: bonds (distance) C4'-P energy: -54.088 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: 5.465 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: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1043.805265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.805265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.805265 (E_RNA) where: Base-Base interactions energy: -749.076 where: short stacking energy: -292.172 Base-Backbone interact. energy: -1.440 local terms energy: -293.288784 where: bonds (distance) C4'-P energy: -59.345 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -79.536 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: 418 Temperature: 0.950000 Total energy: -1024.735098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.735098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.735098 (E_RNA) where: Base-Base interactions energy: -725.673 where: short stacking energy: -296.356 Base-Backbone interact. energy: -1.339 local terms energy: -297.723271 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -90.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -975.441457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.441457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.441457 (E_RNA) where: Base-Base interactions energy: -665.036 where: short stacking energy: -270.674 Base-Backbone interact. energy: -2.790 local terms energy: -307.615231 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -54.956 flat angles C4'-P-C4' energy: -64.499 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -87.465 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: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -899.996009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.996009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.996009 (E_RNA) where: Base-Base interactions energy: -619.310 where: short stacking energy: -269.717 Base-Backbone interact. energy: 1.631 local terms energy: -282.316621 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -76.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -885.073375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.073375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.073375 (E_RNA) where: Base-Base interactions energy: -612.740 where: short stacking energy: -261.413 Base-Backbone interact. energy: 1.008 local terms energy: -273.341909 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -73.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -784.331471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.331471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.331471 (E_RNA) where: Base-Base interactions energy: -534.794 where: short stacking energy: -239.139 Base-Backbone interact. energy: -1.101 local terms energy: -248.436646 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -55.744 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: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -686.749500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.749500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.749500 (E_RNA) where: Base-Base interactions energy: -448.038 where: short stacking energy: -208.861 Base-Backbone interact. energy: -0.637 local terms energy: -238.074453 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -48.670 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: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -524.701528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.701528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.701528 (E_RNA) where: Base-Base interactions energy: -311.917 where: short stacking energy: -136.971 Base-Backbone interact. energy: -2.834 local terms energy: -209.950861 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -23.359 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: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -475.836573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.836573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.836573 (E_RNA) where: Base-Base interactions energy: -283.634 where: short stacking energy: -142.380 Base-Backbone interact. energy: -1.536 local terms energy: -190.665985 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -238.014453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.014453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.014453 (E_RNA) where: Base-Base interactions energy: -86.251 where: short stacking energy: -79.126 Base-Backbone interact. energy: 0.148 local terms energy: -151.910764 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: 2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1035.023243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.023243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.023243 (E_RNA) where: Base-Base interactions energy: -732.284 where: short stacking energy: -285.074 Base-Backbone interact. energy: -2.116 local terms energy: -300.623399 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -65.682 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -79.936 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: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1032.797277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.797277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.797277 (E_RNA) where: Base-Base interactions energy: -731.395 where: short stacking energy: -294.295 Base-Backbone interact. energy: -0.476 local terms energy: -300.927085 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -55.996 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -87.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -974.171195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.171195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.171195 (E_RNA) where: Base-Base interactions energy: -676.602 where: short stacking energy: -289.134 Base-Backbone interact. energy: -0.802 local terms energy: -296.766897 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -63.166 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -94.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -894.952668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.952668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.952668 (E_RNA) where: Base-Base interactions energy: -634.160 where: short stacking energy: -239.736 Base-Backbone interact. energy: -0.161 local terms energy: -260.631196 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -73.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -891.670737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.670737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.670737 (E_RNA) where: Base-Base interactions energy: -622.173 where: short stacking energy: -274.281 Base-Backbone interact. energy: -1.826 local terms energy: -267.671569 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -59.396 flat angles C4'-P-C4' energy: -58.364 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -72.432 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: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -791.488482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.488482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.488482 (E_RNA) where: Base-Base interactions energy: -549.438 where: short stacking energy: -239.065 Base-Backbone interact. energy: 1.486 local terms energy: -243.537302 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -60.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -656.924170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.924170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.924170 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -201.891 Base-Backbone interact. energy: 0.873 local terms energy: -229.175426 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -552.794248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.794248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.794248 (E_RNA) where: Base-Base interactions energy: -339.212 where: short stacking energy: -166.710 Base-Backbone interact. energy: -1.468 local terms energy: -212.114751 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -30.039 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: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -470.873664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.873664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.873664 (E_RNA) where: Base-Base interactions energy: -284.779 where: short stacking energy: -141.898 Base-Backbone interact. energy: -0.530 local terms energy: -185.565453 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -259.102892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.102892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.102892 (E_RNA) where: Base-Base interactions energy: -120.241 where: short stacking energy: -79.764 Base-Backbone interact. energy: -0.857 local terms energy: -138.005735 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: 3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1023.829385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.829385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.829385 (E_RNA) where: Base-Base interactions energy: -739.632 where: short stacking energy: -280.367 Base-Backbone interact. energy: 0.490 local terms energy: -284.687969 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -76.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1042.568680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.568680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.568680 (E_RNA) where: Base-Base interactions energy: -736.929 where: short stacking energy: -290.382 Base-Backbone interact. energy: 2.424 local terms energy: -308.063496 where: bonds (distance) C4'-P energy: -59.500 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -68.396 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -89.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -974.172470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.172470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.172470 (E_RNA) where: Base-Base interactions energy: -675.233 where: short stacking energy: -281.340 Base-Backbone interact. energy: -0.796 local terms energy: -298.143413 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -64.878 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -79.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -902.813764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.813764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.813764 (E_RNA) where: Base-Base interactions energy: -632.063 where: short stacking energy: -267.439 Base-Backbone interact. energy: -1.008 local terms energy: -269.743281 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -78.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -878.609479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.609479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.609479 (E_RNA) where: Base-Base interactions energy: -600.277 where: short stacking energy: -261.385 Base-Backbone interact. energy: -2.528 local terms energy: -275.804182 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -82.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -758.042142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.042142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.042142 (E_RNA) where: Base-Base interactions energy: -528.213 where: short stacking energy: -200.590 Base-Backbone interact. energy: -0.000 local terms energy: -229.828551 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -37.539 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: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -683.202007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.202007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.202007 (E_RNA) where: Base-Base interactions energy: -446.199 where: short stacking energy: -200.763 Base-Backbone interact. energy: -1.585 local terms energy: -235.418048 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -506.846669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.846669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.846669 (E_RNA) where: Base-Base interactions energy: -300.128 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.963 local terms energy: -205.755821 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -438.974638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.974638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.974638 (E_RNA) where: Base-Base interactions energy: -255.449 where: short stacking energy: -129.109 Base-Backbone interact. energy: 1.894 local terms energy: -185.419806 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -260.020157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.020157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.020157 (E_RNA) where: Base-Base interactions energy: -95.754 where: short stacking energy: -81.297 Base-Backbone interact. energy: -0.147 local terms energy: -164.119642 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -6.982 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: 421 Temperature: 0.900000 Total energy: -1025.696886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.696886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.696886 (E_RNA) where: Base-Base interactions energy: -727.047 where: short stacking energy: -286.188 Base-Backbone interact. energy: 1.227 local terms energy: -299.877578 where: bonds (distance) C4'-P energy: -57.482 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -66.395 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -76.310 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1055.151102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.151102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.151102 (E_RNA) where: Base-Base interactions energy: -748.876 where: short stacking energy: -311.674 Base-Backbone interact. energy: 3.008 local terms energy: -309.283120 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -96.855 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1003.306132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.306132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.306132 (E_RNA) where: Base-Base interactions energy: -703.879 where: short stacking energy: -304.321 Base-Backbone interact. energy: -0.710 local terms energy: -298.717318 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -89.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -900.089597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.089597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.089597 (E_RNA) where: Base-Base interactions energy: -621.464 where: short stacking energy: -266.809 Base-Backbone interact. energy: 0.076 local terms energy: -278.702435 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -78.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -866.897913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.897913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.897913 (E_RNA) where: Base-Base interactions energy: -618.459 where: short stacking energy: -254.644 Base-Backbone interact. energy: -0.857 local terms energy: -247.582007 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -70.949 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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -717.086142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.086142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.086142 (E_RNA) where: Base-Base interactions energy: -486.494 where: short stacking energy: -230.601 Base-Backbone interact. energy: -1.327 local terms energy: -229.265387 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -743.060925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.060925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.060925 (E_RNA) where: Base-Base interactions energy: -500.431 where: short stacking energy: -211.963 Base-Backbone interact. energy: -1.099 local terms energy: -241.530590 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -58.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -487.090961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.090961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.090961 (E_RNA) where: Base-Base interactions energy: -286.792 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.950 local terms energy: -199.349030 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -31.048 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: 421 Temperature: 1.300000 Total energy: -502.770170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.770170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.770170 (E_RNA) where: Base-Base interactions energy: -304.586 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.578 local terms energy: -197.606536 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -26.962 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: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -238.721088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.721088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.721088 (E_RNA) where: Base-Base interactions energy: -81.661 where: short stacking energy: -70.045 Base-Backbone interact. energy: 2.850 local terms energy: -159.910396 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1052.429503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.429503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.429503 (E_RNA) where: Base-Base interactions energy: -738.408 where: short stacking energy: -292.567 Base-Backbone interact. energy: 0.188 local terms energy: -314.209019 where: bonds (distance) C4'-P energy: -61.757 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -64.041 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -90.109 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: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1001.625305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.625305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.625305 (E_RNA) where: Base-Base interactions energy: -697.408 where: short stacking energy: -277.523 Base-Backbone interact. energy: -1.971 local terms energy: -302.246653 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -63.098 flat angles P-C4'-P energy: -47.786 tors. eta vs tors. theta energy: -82.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1000.185895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.185895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.185895 (E_RNA) where: Base-Base interactions energy: -691.244 where: short stacking energy: -296.242 Base-Backbone interact. energy: -0.644 local terms energy: -308.297851 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -67.336 flat angles P-C4'-P energy: -49.906 tors. eta vs tors. theta energy: -87.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -889.594735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.594735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.594735 (E_RNA) where: Base-Base interactions energy: -618.562 where: short stacking energy: -255.643 Base-Backbone interact. energy: -1.508 local terms energy: -269.524966 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -71.994 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: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -867.692774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.692774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.692774 (E_RNA) where: Base-Base interactions energy: -622.107 where: short stacking energy: -282.226 Base-Backbone interact. energy: 6.701 local terms energy: -252.285905 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -80.237 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: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -723.278203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.278203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.278203 (E_RNA) where: Base-Base interactions energy: -464.331 where: short stacking energy: -227.026 Base-Backbone interact. energy: 1.769 local terms energy: -260.716229 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -62.317 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -694.566264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.566264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.566264 (E_RNA) where: Base-Base interactions energy: -476.109 where: short stacking energy: -198.276 Base-Backbone interact. energy: -0.201 local terms energy: -218.256995 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -53.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -512.935104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.935104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.935104 (E_RNA) where: Base-Base interactions energy: -307.343 where: short stacking energy: -166.776 Base-Backbone interact. energy: 1.129 local terms energy: -206.720283 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -521.735639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.735639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.735639 (E_RNA) where: Base-Base interactions energy: -315.085 where: short stacking energy: -154.789 Base-Backbone interact. energy: 0.458 local terms energy: -207.108115 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -28.857 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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -244.100459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.100459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.100459 (E_RNA) where: Base-Base interactions energy: -86.653 where: short stacking energy: -61.261 Base-Backbone interact. energy: -0.792 local terms energy: -156.655053 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: 1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1045.668444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.668444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.668444 (E_RNA) where: Base-Base interactions energy: -750.088 where: short stacking energy: -301.202 Base-Backbone interact. energy: 0.034 local terms energy: -295.614076 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -64.311 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -84.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -996.222752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.222752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.222752 (E_RNA) where: Base-Base interactions energy: -709.089 where: short stacking energy: -274.990 Base-Backbone interact. energy: -1.098 local terms energy: -286.036527 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -64.294 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -74.112 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: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -975.006079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.006079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.006079 (E_RNA) where: Base-Base interactions energy: -684.477 where: short stacking energy: -287.367 Base-Backbone interact. energy: 0.093 local terms energy: -290.621994 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -46.064 tors. eta vs tors. theta energy: -84.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -925.498341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.498341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.498341 (E_RNA) where: Base-Base interactions energy: -634.395 where: short stacking energy: -260.642 Base-Backbone interact. energy: -0.523 local terms energy: -290.580728 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -58.916 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -75.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -859.383771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.383771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.383771 (E_RNA) where: Base-Base interactions energy: -589.568 where: short stacking energy: -245.677 Base-Backbone interact. energy: -0.859 local terms energy: -268.956568 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -45.644 tors. eta vs tors. theta energy: -71.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -714.516900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.516900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.516900 (E_RNA) where: Base-Base interactions energy: -465.601 where: short stacking energy: -217.861 Base-Backbone interact. energy: -1.194 local terms energy: -247.722033 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -61.966 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -677.288271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.288271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.288271 (E_RNA) where: Base-Base interactions energy: -451.128 where: short stacking energy: -200.077 Base-Backbone interact. energy: -1.525 local terms energy: -224.635367 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -530.044599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.044599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.044599 (E_RNA) where: Base-Base interactions energy: -313.051 where: short stacking energy: -167.054 Base-Backbone interact. energy: -1.342 local terms energy: -215.651809 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -40.579 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: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -511.079502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.079502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.079502 (E_RNA) where: Base-Base interactions energy: -308.214 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.649 local terms energy: -202.216099 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -24.944 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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -250.529522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.529522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.529522 (E_RNA) where: Base-Base interactions energy: -100.346 where: short stacking energy: -89.687 Base-Backbone interact. energy: -0.681 local terms energy: -149.502718 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1063.891294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.891294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.891294 (E_RNA) where: Base-Base interactions energy: -739.927 where: short stacking energy: -312.932 Base-Backbone interact. energy: -0.155 local terms energy: -323.810212 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -65.508 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -93.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1017.920591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.920591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.920591 (E_RNA) where: Base-Base interactions energy: -729.450 where: short stacking energy: -276.384 Base-Backbone interact. energy: -1.321 local terms energy: -287.150162 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -64.456 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -75.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -961.669874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.669874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.669874 (E_RNA) where: Base-Base interactions energy: -675.670 where: short stacking energy: -289.877 Base-Backbone interact. energy: -1.883 local terms energy: -284.116652 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -81.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -892.627789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.627789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.627789 (E_RNA) where: Base-Base interactions energy: -614.846 where: short stacking energy: -265.618 Base-Backbone interact. energy: 0.150 local terms energy: -277.931843 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -63.354 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -79.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -863.319633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.319633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.319633 (E_RNA) where: Base-Base interactions energy: -597.695 where: short stacking energy: -258.992 Base-Backbone interact. energy: 1.944 local terms energy: -267.569308 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -75.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -703.822585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.822585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.822585 (E_RNA) where: Base-Base interactions energy: -460.455 where: short stacking energy: -207.063 Base-Backbone interact. energy: -0.992 local terms energy: -242.375790 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -52.130 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: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -695.457879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.457879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.457879 (E_RNA) where: Base-Base interactions energy: -458.333 where: short stacking energy: -192.826 Base-Backbone interact. energy: -1.224 local terms energy: -235.900470 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -40.984 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: 424 Temperature: 1.250000 Total energy: -540.277910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.277910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.277910 (E_RNA) where: Base-Base interactions energy: -334.739 where: short stacking energy: -162.318 Base-Backbone interact. energy: 0.335 local terms energy: -205.873326 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -482.291867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.291867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.291867 (E_RNA) where: Base-Base interactions energy: -285.881 where: short stacking energy: -119.352 Base-Backbone interact. energy: 2.632 local terms energy: -199.043527 where: bonds (distance) C4'-P energy: -54.455 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -253.582455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.582455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.582455 (E_RNA) where: Base-Base interactions energy: -80.037 where: short stacking energy: -72.582 Base-Backbone interact. energy: 1.325 local terms energy: -174.869900 where: bonds (distance) C4'-P energy: -54.686 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1051.999780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.999780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.999780 (E_RNA) where: Base-Base interactions energy: -729.829 where: short stacking energy: -297.014 Base-Backbone interact. energy: -0.342 local terms energy: -321.827989 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -59.635 flat angles C4'-P-C4' energy: -68.407 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -93.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1004.307357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.307357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.307357 (E_RNA) where: Base-Base interactions energy: -729.202 where: short stacking energy: -273.860 Base-Backbone interact. energy: 0.136 local terms energy: -275.241808 where: bonds (distance) C4'-P energy: -60.654 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -73.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -969.718830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.718830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.718830 (E_RNA) where: Base-Base interactions energy: -667.540 where: short stacking energy: -300.269 Base-Backbone interact. energy: -0.123 local terms energy: -302.055399 where: bonds (distance) C4'-P energy: -55.666 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -68.352 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -89.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -908.369192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.369192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.369192 (E_RNA) where: Base-Base interactions energy: -630.548 where: short stacking energy: -269.110 Base-Backbone interact. energy: -1.504 local terms energy: -276.316882 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -82.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -832.066649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.066649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.066649 (E_RNA) where: Base-Base interactions energy: -564.126 where: short stacking energy: -235.978 Base-Backbone interact. energy: 0.558 local terms energy: -268.498022 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -69.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -697.171116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.171116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.171116 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -214.091 Base-Backbone interact. energy: 0.374 local terms energy: -252.283030 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -728.113977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.113977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.113977 (E_RNA) where: Base-Base interactions energy: -500.586 where: short stacking energy: -210.757 Base-Backbone interact. energy: -0.715 local terms energy: -226.812614 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -522.045117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.045117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.045117 (E_RNA) where: Base-Base interactions energy: -321.440 where: short stacking energy: -145.562 Base-Backbone interact. energy: -1.857 local terms energy: -198.747706 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -556.754173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.754173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.754173 (E_RNA) where: Base-Base interactions energy: -356.696 where: short stacking energy: -187.563 Base-Backbone interact. energy: -0.902 local terms energy: -199.155878 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -229.519722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.519722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.519722 (E_RNA) where: Base-Base interactions energy: -84.226 where: short stacking energy: -75.446 Base-Backbone interact. energy: -1.276 local terms energy: -144.017969 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: 9.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1037.375311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.375311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.375311 (E_RNA) where: Base-Base interactions energy: -715.502 where: short stacking energy: -285.523 Base-Backbone interact. energy: 0.334 local terms energy: -322.206640 where: bonds (distance) C4'-P energy: -62.158 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -68.331 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -88.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1002.245307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.245307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.245307 (E_RNA) where: Base-Base interactions energy: -737.051 where: short stacking energy: -269.267 Base-Backbone interact. energy: 1.206 local terms energy: -266.400160 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -77.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -976.163341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.163341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.163341 (E_RNA) where: Base-Base interactions energy: -674.254 where: short stacking energy: -292.475 Base-Backbone interact. energy: -2.570 local terms energy: -299.339332 where: bonds (distance) C4'-P energy: -54.455 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -46.836 tors. eta vs tors. theta energy: -89.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -918.638373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.638373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.638373 (E_RNA) where: Base-Base interactions energy: -639.234 where: short stacking energy: -271.065 Base-Backbone interact. energy: -1.029 local terms energy: -278.375507 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -85.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -883.890796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.890796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.890796 (E_RNA) where: Base-Base interactions energy: -623.332 where: short stacking energy: -259.473 Base-Backbone interact. energy: -0.357 local terms energy: -260.201882 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -63.400 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -73.275 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: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -724.946213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.946213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.946213 (E_RNA) where: Base-Base interactions energy: -480.112 where: short stacking energy: -237.857 Base-Backbone interact. energy: -0.929 local terms energy: -243.905163 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -61.359 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: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -699.004093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.004093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.004093 (E_RNA) where: Base-Base interactions energy: -490.578 where: short stacking energy: -204.354 Base-Backbone interact. energy: 1.181 local terms energy: -209.606957 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -546.888197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.888197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.888197 (E_RNA) where: Base-Base interactions energy: -343.510 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.981 local terms energy: -202.397761 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -517.913080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.913080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.913080 (E_RNA) where: Base-Base interactions energy: -326.769 where: short stacking energy: -153.013 Base-Backbone interact. energy: -1.079 local terms energy: -190.065162 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -244.139207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.139207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.139207 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -66.095 Base-Backbone interact. energy: -1.918 local terms energy: -160.360118 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: 9.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1049.844437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.844437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.844437 (E_RNA) where: Base-Base interactions energy: -736.789 where: short stacking energy: -292.887 Base-Backbone interact. energy: -0.517 local terms energy: -312.538035 where: bonds (distance) C4'-P energy: -61.381 bonds (distance) P-C4' energy: -63.106 flat angles C4'-P-C4' energy: -59.434 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -86.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -994.723064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.723064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.723064 (E_RNA) where: Base-Base interactions energy: -710.236 where: short stacking energy: -276.903 Base-Backbone interact. energy: -0.297 local terms energy: -284.189297 where: bonds (distance) C4'-P energy: -56.013 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -60.515 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -75.855 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: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -983.797696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.797696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.797696 (E_RNA) where: Base-Base interactions energy: -694.825 where: short stacking energy: -305.137 Base-Backbone interact. energy: -2.281 local terms energy: -286.691129 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -59.186 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -93.384 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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -876.451310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.451310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.451310 (E_RNA) where: Base-Base interactions energy: -620.088 where: short stacking energy: -260.191 Base-Backbone interact. energy: 0.043 local terms energy: -256.406485 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -73.741 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: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -909.129994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.129994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.129994 (E_RNA) where: Base-Base interactions energy: -626.351 where: short stacking energy: -275.378 Base-Backbone interact. energy: -0.476 local terms energy: -282.303525 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -78.933 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: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -734.675731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.675731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.675731 (E_RNA) where: Base-Base interactions energy: -486.821 where: short stacking energy: -234.323 Base-Backbone interact. energy: -0.229 local terms energy: -247.626571 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -57.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -738.185116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.185116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.185116 (E_RNA) where: Base-Base interactions energy: -511.951 where: short stacking energy: -205.694 Base-Backbone interact. energy: -0.478 local terms energy: -225.756100 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -567.345054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.345054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.345054 (E_RNA) where: Base-Base interactions energy: -366.535 where: short stacking energy: -169.090 Base-Backbone interact. energy: 2.060 local terms energy: -202.869608 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -32.412 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: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -492.240405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.240405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.240405 (E_RNA) where: Base-Base interactions energy: -303.630 where: short stacking energy: -134.684 Base-Backbone interact. energy: -1.456 local terms energy: -187.154629 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -250.536703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.536703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.536703 (E_RNA) where: Base-Base interactions energy: -99.727 where: short stacking energy: -86.401 Base-Backbone interact. energy: -0.107 local terms energy: -150.703001 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: 0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1067.203360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.203360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.203360 (E_RNA) where: Base-Base interactions energy: -750.142 where: short stacking energy: -307.243 Base-Backbone interact. energy: -0.433 local terms energy: -316.628772 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -69.304 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -91.989 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: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -997.041872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.041872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.041872 (E_RNA) where: Base-Base interactions energy: -697.297 where: short stacking energy: -262.594 Base-Backbone interact. energy: -1.166 local terms energy: -298.579493 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -63.589 flat angles C4'-P-C4' energy: -63.690 flat angles P-C4'-P energy: -47.356 tors. eta vs tors. theta energy: -76.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -912.642139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.642139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.642139 (E_RNA) where: Base-Base interactions energy: -648.192 where: short stacking energy: -278.663 Base-Backbone interact. energy: -0.716 local terms energy: -263.733881 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -49.934 tors. eta vs tors. theta energy: -78.028 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: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -939.945715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.945715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.945715 (E_RNA) where: Base-Base interactions energy: -662.733 where: short stacking energy: -285.663 Base-Backbone interact. energy: -0.648 local terms energy: -276.564606 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -85.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -891.003359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.003359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.003359 (E_RNA) where: Base-Base interactions energy: -624.109 where: short stacking energy: -259.813 Base-Backbone interact. energy: -0.660 local terms energy: -266.235160 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -77.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -697.768866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.768866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.768866 (E_RNA) where: Base-Base interactions energy: -461.938 where: short stacking energy: -199.546 Base-Backbone interact. energy: -0.732 local terms energy: -235.099167 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -692.967076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.967076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.967076 (E_RNA) where: Base-Base interactions energy: -478.204 where: short stacking energy: -198.746 Base-Backbone interact. energy: 4.627 local terms energy: -219.390135 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -44.285 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: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -545.317090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.317090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.317090 (E_RNA) where: Base-Base interactions energy: -349.958 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.595 local terms energy: -194.764210 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -511.155931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.155931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.155931 (E_RNA) where: Base-Base interactions energy: -336.495 where: short stacking energy: -153.169 Base-Backbone interact. energy: 4.349 local terms energy: -179.010467 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -280.052291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.052291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.052291 (E_RNA) where: Base-Base interactions energy: -126.898 where: short stacking energy: -83.770 Base-Backbone interact. energy: -1.688 local terms energy: -151.466944 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1053.879938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.879938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.879938 (E_RNA) where: Base-Base interactions energy: -738.292 where: short stacking energy: -304.449 Base-Backbone interact. energy: -2.034 local terms energy: -313.554127 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -67.143 flat angles P-C4'-P energy: -49.181 tors. eta vs tors. theta energy: -89.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1007.687608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.687608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.687608 (E_RNA) where: Base-Base interactions energy: -717.692 where: short stacking energy: -275.847 Base-Backbone interact. energy: 0.564 local terms energy: -290.559975 where: bonds (distance) C4'-P energy: -56.871 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -66.108 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -71.893 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: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -891.881963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.881963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.881963 (E_RNA) where: Base-Base interactions energy: -607.400 where: short stacking energy: -251.274 Base-Backbone interact. energy: -1.300 local terms energy: -283.182419 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -74.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -939.768821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.768821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.768821 (E_RNA) where: Base-Base interactions energy: -661.093 where: short stacking energy: -272.198 Base-Backbone interact. energy: -0.666 local terms energy: -278.010206 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -70.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -886.062796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.062796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.062796 (E_RNA) where: Base-Base interactions energy: -613.009 where: short stacking energy: -251.391 Base-Backbone interact. energy: -1.703 local terms energy: -271.350118 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -74.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -733.505633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.505633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.505633 (E_RNA) where: Base-Base interactions energy: -501.850 where: short stacking energy: -224.336 Base-Backbone interact. energy: -0.036 local terms energy: -231.619186 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -50.865 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: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -709.272482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.272482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.272482 (E_RNA) where: Base-Base interactions energy: -465.423 where: short stacking energy: -205.891 Base-Backbone interact. energy: 0.425 local terms energy: -244.275130 where: bonds (distance) C4'-P energy: -56.084 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -558.816256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.816256 (E_RNA) where: Base-Base interactions energy: -333.358 where: short stacking energy: -169.662 Base-Backbone interact. energy: -1.370 local terms energy: -224.089054 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -31.979 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: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -463.707237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.707237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.707237 (E_RNA) where: Base-Base interactions energy: -266.590 where: short stacking energy: -126.734 Base-Backbone interact. energy: -0.215 local terms energy: -196.902199 where: bonds (distance) C4'-P energy: -54.693 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -18.161 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: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -309.633080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.633080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.633080 (E_RNA) where: Base-Base interactions energy: -148.445 where: short stacking energy: -106.714 Base-Backbone interact. energy: -1.707 local terms energy: -159.480888 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1061.764250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.764250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.764250 (E_RNA) where: Base-Base interactions energy: -745.845 where: short stacking energy: -291.766 Base-Backbone interact. energy: -0.316 local terms energy: -315.603126 where: bonds (distance) C4'-P energy: -63.904 bonds (distance) P-C4' energy: -60.331 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -91.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1009.482988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.482988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.482988 (E_RNA) where: Base-Base interactions energy: -728.292 where: short stacking energy: -279.859 Base-Backbone interact. energy: 1.179 local terms energy: -282.370042 where: bonds (distance) C4'-P energy: -53.394 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -57.781 flat angles P-C4'-P energy: -44.846 tors. eta vs tors. theta energy: -74.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -989.268228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.268228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.268228 (E_RNA) where: Base-Base interactions energy: -702.190 where: short stacking energy: -293.982 Base-Backbone interact. energy: -0.567 local terms energy: -286.510855 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -81.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -871.822365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.822365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.822365 (E_RNA) where: Base-Base interactions energy: -611.258 where: short stacking energy: -255.760 Base-Backbone interact. energy: -2.098 local terms energy: -258.467251 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -68.017 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: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -881.227901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.227901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.227901 (E_RNA) where: Base-Base interactions energy: -624.910 where: short stacking energy: -250.583 Base-Backbone interact. energy: 0.013 local terms energy: -256.330585 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -60.072 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -77.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -765.039909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.039909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.039909 (E_RNA) where: Base-Base interactions energy: -518.726 where: short stacking energy: -236.017 Base-Backbone interact. energy: -0.741 local terms energy: -245.573258 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -61.796 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: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -694.128596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.128596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.128596 (E_RNA) where: Base-Base interactions energy: -446.636 where: short stacking energy: -213.416 Base-Backbone interact. energy: -1.549 local terms energy: -245.943719 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -53.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -529.179923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.179923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179923 (E_RNA) where: Base-Base interactions energy: -347.326 where: short stacking energy: -169.824 Base-Backbone interact. energy: 1.500 local terms energy: -183.354422 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -30.648 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: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -441.072535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.072535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.072535 (E_RNA) where: Base-Base interactions energy: -263.122 where: short stacking energy: -126.543 Base-Backbone interact. energy: -1.984 local terms energy: -175.966870 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -236.558772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.558772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.558772 (E_RNA) where: Base-Base interactions energy: -81.273 where: short stacking energy: -62.798 Base-Backbone interact. energy: 0.622 local terms energy: -155.907788 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: 2.859 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: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1053.938448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.938448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.938448 (E_RNA) where: Base-Base interactions energy: -749.019 where: short stacking energy: -306.537 Base-Backbone interact. energy: 1.528 local terms energy: -306.447281 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -64.980 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -89.835 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: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -994.435535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.435535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.435535 (E_RNA) where: Base-Base interactions energy: -700.652 where: short stacking energy: -284.224 Base-Backbone interact. energy: -2.322 local terms energy: -291.461360 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -61.571 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -84.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -994.370520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.370520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.370520 (E_RNA) where: Base-Base interactions energy: -705.163 where: short stacking energy: -277.989 Base-Backbone interact. energy: 1.449 local terms energy: -290.656677 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -62.787 flat angles C4'-P-C4' energy: -65.176 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -75.539 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: 431 Temperature: 1.050000 Total energy: -923.223419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.223419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.223419 (E_RNA) where: Base-Base interactions energy: -644.583 where: short stacking energy: -247.042 Base-Backbone interact. energy: -0.393 local terms energy: -278.247408 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -74.418 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: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -864.368627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.368627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.368627 (E_RNA) where: Base-Base interactions energy: -589.135 where: short stacking energy: -252.607 Base-Backbone interact. energy: -0.913 local terms energy: -274.320807 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -58.838 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -71.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -790.696449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.696449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.696449 (E_RNA) where: Base-Base interactions energy: -530.655 where: short stacking energy: -237.123 Base-Backbone interact. energy: -0.786 local terms energy: -259.255600 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -57.330 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -65.342 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: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -696.016263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.016263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.016263 (E_RNA) where: Base-Base interactions energy: -467.205 where: short stacking energy: -218.811 Base-Backbone interact. energy: -1.764 local terms energy: -227.046595 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -64.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -527.299722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.299722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.299722 (E_RNA) where: Base-Base interactions energy: -335.729 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.714 local terms energy: -190.857078 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -477.355372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.355372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.355372 (E_RNA) where: Base-Base interactions energy: -296.919 where: short stacking energy: -135.817 Base-Backbone interact. energy: 0.429 local terms energy: -180.865760 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -243.140036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.140036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.140036 (E_RNA) where: Base-Base interactions energy: -92.307 where: short stacking energy: -76.060 Base-Backbone interact. energy: 0.394 local terms energy: -151.227102 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: 9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1066.871836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.871836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.871836 (E_RNA) where: Base-Base interactions energy: -754.598 where: short stacking energy: -305.466 Base-Backbone interact. energy: 0.579 local terms energy: -312.852290 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -64.361 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -89.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -996.993712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.993712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.993712 (E_RNA) where: Base-Base interactions energy: -701.738 where: short stacking energy: -297.172 Base-Backbone interact. energy: 1.299 local terms energy: -296.554615 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -47.265 tors. eta vs tors. theta energy: -86.588 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -992.566443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.566443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.566443 (E_RNA) where: Base-Base interactions energy: -712.359 where: short stacking energy: -277.077 Base-Backbone interact. energy: 0.618 local terms energy: -280.825779 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -75.607 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: 432 Temperature: 1.050000 Total energy: -912.749501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.749501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.749501 (E_RNA) where: Base-Base interactions energy: -648.482 where: short stacking energy: -272.069 Base-Backbone interact. energy: -1.372 local terms energy: -262.895054 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -68.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -856.223910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.223910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.223910 (E_RNA) where: Base-Base interactions energy: -589.088 where: short stacking energy: -261.465 Base-Backbone interact. energy: -0.786 local terms energy: -266.349690 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -76.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -765.158866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.158866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.158866 (E_RNA) where: Base-Base interactions energy: -520.079 where: short stacking energy: -228.530 Base-Backbone interact. energy: -1.120 local terms energy: -243.959046 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -53.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -721.580163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.580163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.580163 (E_RNA) where: Base-Base interactions energy: -476.495 where: short stacking energy: -218.041 Base-Backbone interact. energy: -0.836 local terms energy: -244.249488 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -59.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -530.939608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.939608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.939608 (E_RNA) where: Base-Base interactions energy: -339.180 where: short stacking energy: -165.221 Base-Backbone interact. energy: -1.168 local terms energy: -190.591022 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -489.386987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.386987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.386987 (E_RNA) where: Base-Base interactions energy: -313.129 where: short stacking energy: -172.555 Base-Backbone interact. energy: 1.746 local terms energy: -178.004402 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -25.080 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: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -280.879914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.879914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.879914 (E_RNA) where: Base-Base interactions energy: -125.281 where: short stacking energy: -73.399 Base-Backbone interact. energy: -0.831 local terms energy: -154.768476 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -31.346 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: 433 Temperature: 0.900000 Total energy: -1065.462794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.462794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.462794 (E_RNA) where: Base-Base interactions energy: -760.955 where: short stacking energy: -302.797 Base-Backbone interact. energy: -0.382 local terms energy: -304.126032 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -60.719 flat angles C4'-P-C4' energy: -65.827 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -92.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1005.306099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.306099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.306099 (E_RNA) where: Base-Base interactions energy: -726.808 where: short stacking energy: -277.399 Base-Backbone interact. energy: -0.213 local terms energy: -278.284822 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -73.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -977.488419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.488419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.488419 (E_RNA) where: Base-Base interactions energy: -685.409 where: short stacking energy: -292.924 Base-Backbone interact. energy: -2.721 local terms energy: -289.358497 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -91.132 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: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -928.885544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.885544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.885544 (E_RNA) where: Base-Base interactions energy: -640.057 where: short stacking energy: -263.527 Base-Backbone interact. energy: -1.804 local terms energy: -287.024453 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -61.211 flat angles C4'-P-C4' energy: -65.250 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -74.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -820.855428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.855428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.855428 (E_RNA) where: Base-Base interactions energy: -557.775 where: short stacking energy: -231.814 Base-Backbone interact. energy: 6.006 local terms energy: -269.086293 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -64.344 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: 433 Temperature: 1.150000 Total energy: -709.390151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.390151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.390151 (E_RNA) where: Base-Base interactions energy: -455.010 where: short stacking energy: -211.236 Base-Backbone interact. energy: -1.682 local terms energy: -252.697751 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -64.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -725.491429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.491429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.491429 (E_RNA) where: Base-Base interactions energy: -504.849 where: short stacking energy: -211.924 Base-Backbone interact. energy: 1.946 local terms energy: -222.588846 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -56.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -536.737447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.737447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.737447 (E_RNA) where: Base-Base interactions energy: -338.202 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.522 local terms energy: -198.014094 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -26.946 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: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -486.963560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.963560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.963560 (E_RNA) where: Base-Base interactions energy: -289.087 where: short stacking energy: -140.387 Base-Backbone interact. energy: 2.586 local terms energy: -200.462636 where: bonds (distance) C4'-P energy: -56.029 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -232.644739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.644739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.644739 (E_RNA) where: Base-Base interactions energy: -84.679 where: short stacking energy: -56.349 Base-Backbone interact. energy: 0.907 local terms energy: -148.872443 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: 5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1036.029821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.029821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.029821 (E_RNA) where: Base-Base interactions energy: -734.766 where: short stacking energy: -301.367 Base-Backbone interact. energy: -0.889 local terms energy: -300.374213 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -64.312 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -87.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1016.768202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.768202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.768202 (E_RNA) where: Base-Base interactions energy: -728.844 where: short stacking energy: -288.144 Base-Backbone interact. energy: -0.447 local terms energy: -287.477550 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -79.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -979.107898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.107898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.107898 (E_RNA) where: Base-Base interactions energy: -690.128 where: short stacking energy: -290.359 Base-Backbone interact. energy: -2.738 local terms energy: -286.241980 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -84.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -915.963798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.963798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.963798 (E_RNA) where: Base-Base interactions energy: -653.678 where: short stacking energy: -244.995 Base-Backbone interact. energy: -0.584 local terms energy: -261.701955 where: bonds (distance) C4'-P energy: -52.476 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -73.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -821.216145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.216145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.216145 (E_RNA) where: Base-Base interactions energy: -552.127 where: short stacking energy: -233.341 Base-Backbone interact. energy: -2.696 local terms energy: -266.392617 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -58.175 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: 434 Temperature: 1.150000 Total energy: -701.680937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.680937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.680937 (E_RNA) where: Base-Base interactions energy: -458.937 where: short stacking energy: -210.720 Base-Backbone interact. energy: -0.252 local terms energy: -242.492059 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -62.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -724.563115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.563115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.563115 (E_RNA) where: Base-Base interactions energy: -499.104 where: short stacking energy: -197.395 Base-Backbone interact. energy: -0.847 local terms energy: -224.612180 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -58.527 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -42.579 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: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -561.497522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.497522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.497522 (E_RNA) where: Base-Base interactions energy: -359.712 where: short stacking energy: -152.860 Base-Backbone interact. energy: 1.137 local terms energy: -202.922740 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -29.946 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: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -490.830207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.830207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.830207 (E_RNA) where: Base-Base interactions energy: -304.289 where: short stacking energy: -158.436 Base-Backbone interact. energy: -1.217 local terms energy: -185.324015 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -234.170274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.170274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.170274 (E_RNA) where: Base-Base interactions energy: -77.951 where: short stacking energy: -68.456 Base-Backbone interact. energy: -0.663 local terms energy: -155.556365 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -5.039 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: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1046.400204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.400204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.400204 (E_RNA) where: Base-Base interactions energy: -746.504 where: short stacking energy: -303.377 Base-Backbone interact. energy: -2.877 local terms energy: -297.019476 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -91.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1018.499221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.499221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.499221 (E_RNA) where: Base-Base interactions energy: -726.408 where: short stacking energy: -281.900 Base-Backbone interact. energy: -0.821 local terms energy: -291.270214 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -75.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -973.375730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.375730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.375730 (E_RNA) where: Base-Base interactions energy: -665.937 where: short stacking energy: -278.497 Base-Backbone interact. energy: -1.215 local terms energy: -306.223682 where: bonds (distance) C4'-P energy: -57.349 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -62.759 flat angles P-C4'-P energy: -45.125 tors. eta vs tors. theta energy: -86.110 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: 435 Temperature: 1.050000 Total energy: -924.519537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.519537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.519537 (E_RNA) where: Base-Base interactions energy: -646.171 where: short stacking energy: -271.204 Base-Backbone interact. energy: -1.441 local terms energy: -276.908219 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -78.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -827.419181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.419181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.419181 (E_RNA) where: Base-Base interactions energy: -559.434 where: short stacking energy: -226.465 Base-Backbone interact. energy: -1.170 local terms energy: -266.814552 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -63.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -750.274514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.274514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.274514 (E_RNA) where: Base-Base interactions energy: -505.333 where: short stacking energy: -212.424 Base-Backbone interact. energy: -0.668 local terms energy: -244.273992 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -55.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -676.641843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.641843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.641843 (E_RNA) where: Base-Base interactions energy: -458.668 where: short stacking energy: -208.950 Base-Backbone interact. energy: -0.248 local terms energy: -217.725450 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -553.387532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.387532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.387532 (E_RNA) where: Base-Base interactions energy: -334.119 where: short stacking energy: -177.974 Base-Backbone interact. energy: 1.389 local terms energy: -220.657681 where: bonds (distance) C4'-P energy: -58.852 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -527.396921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.396921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.396921 (E_RNA) where: Base-Base interactions energy: -341.723 where: short stacking energy: -148.031 Base-Backbone interact. energy: 2.133 local terms energy: -187.806977 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -244.485486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.485486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.485486 (E_RNA) where: Base-Base interactions energy: -81.094 where: short stacking energy: -79.181 Base-Backbone interact. energy: 0.057 local terms energy: -163.448321 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -8.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1017.135932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.135932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.135932 (E_RNA) where: Base-Base interactions energy: -735.406 where: short stacking energy: -283.561 Base-Backbone interact. energy: -0.897 local terms energy: -280.832238 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -44.235 tors. eta vs tors. theta energy: -76.954 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1029.347336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.347336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.347336 (E_RNA) where: Base-Base interactions energy: -729.658 where: short stacking energy: -309.711 Base-Backbone interact. energy: 0.059 local terms energy: -299.748011 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -90.683 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: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -990.100937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.100937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.100937 (E_RNA) where: Base-Base interactions energy: -707.817 where: short stacking energy: -302.970 Base-Backbone interact. energy: -0.698 local terms energy: -281.585883 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -90.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -917.420269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.420269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.420269 (E_RNA) where: Base-Base interactions energy: -648.570 where: short stacking energy: -268.497 Base-Backbone interact. energy: -0.534 local terms energy: -268.316731 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -62.622 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -76.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -856.943563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.943563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.943563 (E_RNA) where: Base-Base interactions energy: -587.582 where: short stacking energy: -258.592 Base-Backbone interact. energy: -2.623 local terms energy: -266.738638 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -70.197 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: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -767.577987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.577987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.577987 (E_RNA) where: Base-Base interactions energy: -514.601 where: short stacking energy: -222.696 Base-Backbone interact. energy: -1.160 local terms energy: -251.816960 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -686.464378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.464378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.464378 (E_RNA) where: Base-Base interactions energy: -451.598 where: short stacking energy: -211.105 Base-Backbone interact. energy: -2.466 local terms energy: -232.400891 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -572.510667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.510667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.510667 (E_RNA) where: Base-Base interactions energy: -361.674 where: short stacking energy: -175.052 Base-Backbone interact. energy: -1.197 local terms energy: -209.639169 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -551.082118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.082118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.082118 (E_RNA) where: Base-Base interactions energy: -351.577 where: short stacking energy: -159.493 Base-Backbone interact. energy: 0.914 local terms energy: -200.419189 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -39.218 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: 436 Temperature: 1.350000 Total energy: -230.446142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.446142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.446142 (E_RNA) where: Base-Base interactions energy: -79.147 where: short stacking energy: -74.518 Base-Backbone interact. energy: 4.588 local terms energy: -155.887073 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: 0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1024.319492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.319492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.319492 (E_RNA) where: Base-Base interactions energy: -731.687 where: short stacking energy: -293.450 Base-Backbone interact. energy: -1.317 local terms energy: -291.315253 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -85.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1041.588809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.588809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.588809 (E_RNA) where: Base-Base interactions energy: -718.303 where: short stacking energy: -300.596 Base-Backbone interact. energy: -0.495 local terms energy: -322.790822 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -70.538 flat angles C4'-P-C4' energy: -65.113 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -92.136 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -987.627947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.627947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.627947 (E_RNA) where: Base-Base interactions energy: -679.603 where: short stacking energy: -294.452 Base-Backbone interact. energy: -1.242 local terms energy: -306.783013 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -57.431 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -90.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -931.783557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.783557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.783557 (E_RNA) where: Base-Base interactions energy: -644.964 where: short stacking energy: -271.142 Base-Backbone interact. energy: -1.232 local terms energy: -285.587762 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -63.488 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -81.638 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -870.184610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.184610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.184610 (E_RNA) where: Base-Base interactions energy: -611.317 where: short stacking energy: -268.626 Base-Backbone interact. energy: -0.512 local terms energy: -258.355754 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -77.540 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: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -783.657120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.657120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.657120 (E_RNA) where: Base-Base interactions energy: -513.862 where: short stacking energy: -231.160 Base-Backbone interact. energy: -1.004 local terms energy: -268.791572 where: bonds (distance) C4'-P energy: -56.536 bonds (distance) P-C4' energy: -56.640 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -63.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -704.516230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.516230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.516230 (E_RNA) where: Base-Base interactions energy: -469.547 where: short stacking energy: -213.304 Base-Backbone interact. energy: -0.145 local terms energy: -234.824812 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -56.594 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: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -514.691328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.691328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.691328 (E_RNA) where: Base-Base interactions energy: -317.703 where: short stacking energy: -149.513 Base-Backbone interact. energy: -1.326 local terms energy: -195.661994 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -529.923083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.923083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.923083 (E_RNA) where: Base-Base interactions energy: -316.142 where: short stacking energy: -157.866 Base-Backbone interact. energy: 0.106 local terms energy: -213.887397 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -57.634 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -34.018 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: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -234.097734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.097734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.097734 (E_RNA) where: Base-Base interactions energy: -87.620 where: short stacking energy: -77.832 Base-Backbone interact. energy: -0.471 local terms energy: -146.006473 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: 8.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1045.690920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.690920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.690920 (E_RNA) where: Base-Base interactions energy: -739.503 where: short stacking energy: -292.190 Base-Backbone interact. energy: -0.194 local terms energy: -305.994635 where: bonds (distance) C4'-P energy: -61.594 bonds (distance) P-C4' energy: -57.457 flat angles C4'-P-C4' energy: -58.817 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -90.876 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: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1002.451147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.451147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.451147 (E_RNA) where: Base-Base interactions energy: -714.910 where: short stacking energy: -277.643 Base-Backbone interact. energy: -2.599 local terms energy: -284.941616 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -62.418 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -79.812 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: 438 Temperature: 1.000000 Total energy: -986.546078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.546078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.546078 (E_RNA) where: Base-Base interactions energy: -677.718 where: short stacking energy: -296.541 Base-Backbone interact. energy: -1.503 local terms energy: -307.325564 where: bonds (distance) C4'-P energy: -56.815 bonds (distance) P-C4' energy: -65.367 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -81.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -922.137904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.137904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.137904 (E_RNA) where: Base-Base interactions energy: -648.101 where: short stacking energy: -270.657 Base-Backbone interact. energy: 3.536 local terms energy: -277.572244 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -76.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -853.837766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.837766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.837766 (E_RNA) where: Base-Base interactions energy: -589.041 where: short stacking energy: -266.344 Base-Backbone interact. energy: -0.532 local terms energy: -264.264961 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -71.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -743.089511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.089511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.089511 (E_RNA) where: Base-Base interactions energy: -518.559 where: short stacking energy: -222.676 Base-Backbone interact. energy: -1.828 local terms energy: -222.703046 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.741 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: 438 Temperature: 1.200000 Total energy: -706.909121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.909121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.909121 (E_RNA) where: Base-Base interactions energy: -463.032 where: short stacking energy: -198.143 Base-Backbone interact. energy: -1.770 local terms energy: -242.107041 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -552.957120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.957120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.957120 (E_RNA) where: Base-Base interactions energy: -355.130 where: short stacking energy: -167.157 Base-Backbone interact. energy: -1.414 local terms energy: -196.413259 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -29.911 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: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -567.318453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.318453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.318453 (E_RNA) where: Base-Base interactions energy: -347.428 where: short stacking energy: -173.387 Base-Backbone interact. energy: -1.391 local terms energy: -218.499248 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -41.201 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: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -252.092539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.092539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.092539 (E_RNA) where: Base-Base interactions energy: -98.064 where: short stacking energy: -73.585 Base-Backbone interact. energy: 1.176 local terms energy: -155.204683 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1046.947619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.947619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.947619 (E_RNA) where: Base-Base interactions energy: -745.774 where: short stacking energy: -288.428 Base-Backbone interact. energy: -0.269 local terms energy: -300.904942 where: bonds (distance) C4'-P energy: -59.206 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -63.319 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -88.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -993.673793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.673793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.673793 (E_RNA) where: Base-Base interactions energy: -686.465 where: short stacking energy: -271.481 Base-Backbone interact. energy: -1.035 local terms energy: -306.173835 where: bonds (distance) C4'-P energy: -57.074 bonds (distance) P-C4' energy: -62.666 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -83.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -981.552768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.552768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.552768 (E_RNA) where: Base-Base interactions energy: -677.191 where: short stacking energy: -282.146 Base-Backbone interact. energy: -1.516 local terms energy: -302.845769 where: bonds (distance) C4'-P energy: -60.334 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -82.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -929.254531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.254531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.254531 (E_RNA) where: Base-Base interactions energy: -638.238 where: short stacking energy: -262.930 Base-Backbone interact. energy: 0.574 local terms energy: -291.590450 where: bonds (distance) C4'-P energy: -56.854 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -82.077 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: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -855.131322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.131322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.131322 (E_RNA) where: Base-Base interactions energy: -591.786 where: short stacking energy: -261.924 Base-Backbone interact. energy: -1.560 local terms energy: -261.785084 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -59.937 flat angles P-C4'-P energy: -35.306 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: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -733.173841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.173841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.173841 (E_RNA) where: Base-Base interactions energy: -496.789 where: short stacking energy: -200.796 Base-Backbone interact. energy: -1.364 local terms energy: -235.020430 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -725.375885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.375885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.375885 (E_RNA) where: Base-Base interactions energy: -504.467 where: short stacking energy: -205.082 Base-Backbone interact. energy: -0.119 local terms energy: -220.789917 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.999 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: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -582.767879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.767879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767879 (E_RNA) where: Base-Base interactions energy: -381.161 where: short stacking energy: -181.625 Base-Backbone interact. energy: -0.596 local terms energy: -201.011110 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -548.000710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.000710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.000710 (E_RNA) where: Base-Base interactions energy: -344.084 where: short stacking energy: -150.882 Base-Backbone interact. energy: 5.553 local terms energy: -209.469212 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -239.310298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.310298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.310298 (E_RNA) where: Base-Base interactions energy: -75.969 where: short stacking energy: -59.037 Base-Backbone interact. energy: -1.854 local terms energy: -161.487353 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: 9.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1048.115996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.115996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.115996 (E_RNA) where: Base-Base interactions energy: -756.193 where: short stacking energy: -310.193 Base-Backbone interact. energy: -0.363 local terms energy: -291.560006 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -90.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -999.311727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.311727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.311727 (E_RNA) where: Base-Base interactions energy: -702.249 where: short stacking energy: -280.404 Base-Backbone interact. energy: -0.270 local terms energy: -296.793308 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -67.458 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -77.443 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: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -981.266691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.266691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.266691 (E_RNA) where: Base-Base interactions energy: -685.728 where: short stacking energy: -298.796 Base-Backbone interact. energy: -2.049 local terms energy: -293.490165 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -60.566 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -89.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -914.035032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.035032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.035032 (E_RNA) where: Base-Base interactions energy: -641.052 where: short stacking energy: -291.635 Base-Backbone interact. energy: -0.669 local terms energy: -272.313424 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -80.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -852.295199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.295199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.295199 (E_RNA) where: Base-Base interactions energy: -590.583 where: short stacking energy: -252.382 Base-Backbone interact. energy: -1.160 local terms energy: -260.552078 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -70.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -718.645859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.645859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.645859 (E_RNA) where: Base-Base interactions energy: -480.995 where: short stacking energy: -217.300 Base-Backbone interact. energy: 6.152 local terms energy: -243.802100 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -54.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -722.897305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.897305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.897305 (E_RNA) where: Base-Base interactions energy: -480.148 where: short stacking energy: -212.356 Base-Backbone interact. energy: -0.304 local terms energy: -242.444632 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -58.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -569.438349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.438349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.438349 (E_RNA) where: Base-Base interactions energy: -338.219 where: short stacking energy: -162.751 Base-Backbone interact. energy: -1.483 local terms energy: -229.736301 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -60.441 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -38.274 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: 440 Temperature: 1.300000 Total energy: -545.666256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.666256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.666256 (E_RNA) where: Base-Base interactions energy: -335.251 where: short stacking energy: -156.975 Base-Backbone interact. energy: -1.702 local terms energy: -208.713521 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -261.686665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.686665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.686665 (E_RNA) where: Base-Base interactions energy: -89.395 where: short stacking energy: -79.386 Base-Backbone interact. energy: -0.754 local terms energy: -171.538126 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1048.500413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.500413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.500413 (E_RNA) where: Base-Base interactions energy: -736.845 where: short stacking energy: -292.213 Base-Backbone interact. energy: -1.620 local terms energy: -310.034923 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -60.125 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -46.637 tors. eta vs tors. theta energy: -85.911 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: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1015.531225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.531225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.531225 (E_RNA) where: Base-Base interactions energy: -694.971 where: short stacking energy: -304.518 Base-Backbone interact. energy: -1.201 local terms energy: -319.359022 where: bonds (distance) C4'-P energy: -60.361 bonds (distance) P-C4' energy: -59.798 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: -91.567 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: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -976.722285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.722285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.722285 (E_RNA) where: Base-Base interactions energy: -693.113 where: short stacking energy: -274.371 Base-Backbone interact. energy: -0.160 local terms energy: -283.449513 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -46.850 tors. eta vs tors. theta energy: -80.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -884.613500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.613500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.613500 (E_RNA) where: Base-Base interactions energy: -596.815 where: short stacking energy: -258.104 Base-Backbone interact. energy: -0.279 local terms energy: -287.519609 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -64.244 flat angles P-C4'-P energy: -45.350 tors. eta vs tors. theta energy: -70.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -913.280996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.280996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.280996 (E_RNA) where: Base-Base interactions energy: -634.648 where: short stacking energy: -254.123 Base-Backbone interact. energy: -1.750 local terms energy: -276.883090 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -73.242 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: 441 Temperature: 1.150000 Total energy: -724.446963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.446963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.446963 (E_RNA) where: Base-Base interactions energy: -498.278 where: short stacking energy: -226.331 Base-Backbone interact. energy: -1.359 local terms energy: -224.810757 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -50.440 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: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -705.001572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.001572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.001572 (E_RNA) where: Base-Base interactions energy: -473.222 where: short stacking energy: -217.028 Base-Backbone interact. energy: -0.303 local terms energy: -231.476958 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -58.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -578.488855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.488855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.488855 (E_RNA) where: Base-Base interactions energy: -372.797 where: short stacking energy: -173.219 Base-Backbone interact. energy: 1.008 local terms energy: -206.699557 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -521.418167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.418167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.418167 (E_RNA) where: Base-Base interactions energy: -338.894 where: short stacking energy: -152.636 Base-Backbone interact. energy: -1.846 local terms energy: -180.678407 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -233.646658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.646658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.646658 (E_RNA) where: Base-Base interactions energy: -96.409 where: short stacking energy: -73.906 Base-Backbone interact. energy: -1.140 local terms energy: -136.097703 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -54.983 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: 12.784 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: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1051.649028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.649028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.649028 (E_RNA) where: Base-Base interactions energy: -737.622 where: short stacking energy: -294.313 Base-Backbone interact. energy: -0.209 local terms energy: -313.818782 where: bonds (distance) C4'-P energy: -60.476 bonds (distance) P-C4' energy: -64.089 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -91.511 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: 442 Temperature: 0.950000 Total energy: -1011.618504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.618504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.618504 (E_RNA) where: Base-Base interactions energy: -706.958 where: short stacking energy: -301.433 Base-Backbone interact. energy: -0.993 local terms energy: -303.667528 where: bonds (distance) C4'-P energy: -55.938 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -68.746 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -89.663 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: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -965.490402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.490402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.490402 (E_RNA) where: Base-Base interactions energy: -662.028 where: short stacking energy: -260.160 Base-Backbone interact. energy: -0.887 local terms energy: -302.575861 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -59.359 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -82.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -889.707012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.707012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.707012 (E_RNA) where: Base-Base interactions energy: -628.459 where: short stacking energy: -258.980 Base-Backbone interact. energy: -0.600 local terms energy: -260.648185 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -69.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -898.992751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.992751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.992751 (E_RNA) where: Base-Base interactions energy: -626.400 where: short stacking energy: -257.248 Base-Backbone interact. energy: -1.529 local terms energy: -271.064231 where: bonds (distance) C4'-P energy: -60.125 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -76.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -796.463295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.463295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.463295 (E_RNA) where: Base-Base interactions energy: -532.682 where: short stacking energy: -243.576 Base-Backbone interact. energy: 1.274 local terms energy: -265.055170 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -697.394769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.394769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.394769 (E_RNA) where: Base-Base interactions energy: -472.128 where: short stacking energy: -202.648 Base-Backbone interact. energy: -1.206 local terms energy: -224.060555 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -554.111758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.111758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.111758 (E_RNA) where: Base-Base interactions energy: -352.857 where: short stacking energy: -175.465 Base-Backbone interact. energy: -0.163 local terms energy: -201.091753 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -29.062 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -463.314633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.314633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.314633 (E_RNA) where: Base-Base interactions energy: -270.858 where: short stacking energy: -123.134 Base-Backbone interact. energy: -1.148 local terms energy: -191.308738 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -235.701392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.701392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.701392 (E_RNA) where: Base-Base interactions energy: -91.944 where: short stacking energy: -66.439 Base-Backbone interact. energy: -2.510 local terms energy: -141.247427 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: 6.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1038.671103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.671103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.671103 (E_RNA) where: Base-Base interactions energy: -737.288 where: short stacking energy: -299.709 Base-Backbone interact. energy: -2.254 local terms energy: -299.129504 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -62.967 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -93.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1017.826919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.826919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.826919 (E_RNA) where: Base-Base interactions energy: -706.020 where: short stacking energy: -306.568 Base-Backbone interact. energy: -2.698 local terms energy: -309.108892 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -47.237 tors. eta vs tors. theta energy: -88.862 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: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -995.555641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.555641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.555641 (E_RNA) where: Base-Base interactions energy: -696.916 where: short stacking energy: -272.716 Base-Backbone interact. energy: -1.064 local terms energy: -297.575719 where: bonds (distance) C4'-P energy: -59.852 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -45.209 tors. eta vs tors. theta energy: -80.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -937.068780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.068780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.068780 (E_RNA) where: Base-Base interactions energy: -659.277 where: short stacking energy: -281.000 Base-Backbone interact. energy: -1.191 local terms energy: -276.600291 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -60.837 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -80.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -859.413159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.413159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.413159 (E_RNA) where: Base-Base interactions energy: -587.471 where: short stacking energy: -244.758 Base-Backbone interact. energy: -0.305 local terms energy: -271.637150 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -68.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -802.545528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.545528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.545528 (E_RNA) where: Base-Base interactions energy: -553.991 where: short stacking energy: -230.071 Base-Backbone interact. energy: 0.500 local terms energy: -249.054296 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -61.513 flat angles P-C4'-P energy: -30.475 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: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -679.823702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.823702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.823702 (E_RNA) where: Base-Base interactions energy: -446.938 where: short stacking energy: -206.838 Base-Backbone interact. energy: -0.922 local terms energy: -231.963728 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -54.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -517.150462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.150462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.150462 (E_RNA) where: Base-Base interactions energy: -319.405 where: short stacking energy: -161.394 Base-Backbone interact. energy: -1.669 local terms energy: -196.076175 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -442.108013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.108013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.108013 (E_RNA) where: Base-Base interactions energy: -264.482 where: short stacking energy: -116.462 Base-Backbone interact. energy: -0.742 local terms energy: -176.883448 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -61.242 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -25.667 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: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -261.240587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.240587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.240587 (E_RNA) where: Base-Base interactions energy: -96.433 where: short stacking energy: -71.716 Base-Backbone interact. energy: -0.531 local terms energy: -164.276413 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: 11.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1027.370809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.370809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.370809 (E_RNA) where: Base-Base interactions energy: -721.860 where: short stacking energy: -314.168 Base-Backbone interact. energy: -2.425 local terms energy: -303.086287 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -66.220 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -88.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1028.797708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.797708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.797708 (E_RNA) where: Base-Base interactions energy: -732.053 where: short stacking energy: -300.047 Base-Backbone interact. energy: -0.426 local terms energy: -296.318764 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -90.038 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: 444 Temperature: 1.000000 Total energy: -940.595105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.595105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.595105 (E_RNA) where: Base-Base interactions energy: -648.840 where: short stacking energy: -273.355 Base-Backbone interact. energy: -0.644 local terms energy: -291.110730 where: bonds (distance) C4'-P energy: -60.956 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -77.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -972.962135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.962135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.962135 (E_RNA) where: Base-Base interactions energy: -686.784 where: short stacking energy: -274.973 Base-Backbone interact. energy: -1.075 local terms energy: -285.102997 where: bonds (distance) C4'-P energy: -53.693 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -86.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -819.146417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.146417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.146417 (E_RNA) where: Base-Base interactions energy: -580.980 where: short stacking energy: -244.825 Base-Backbone interact. energy: -1.652 local terms energy: -236.513980 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -61.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -813.896044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.896044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.896044 (E_RNA) where: Base-Base interactions energy: -553.708 where: short stacking energy: -236.303 Base-Backbone interact. energy: -1.472 local terms energy: -258.716883 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -67.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -660.937428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.937428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.937428 (E_RNA) where: Base-Base interactions energy: -461.483 where: short stacking energy: -194.583 Base-Backbone interact. energy: -1.408 local terms energy: -198.047324 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -40.531 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: 444 Temperature: 1.250000 Total energy: -555.695753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.695753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.695753 (E_RNA) where: Base-Base interactions energy: -342.067 where: short stacking energy: -163.933 Base-Backbone interact. energy: -1.235 local terms energy: -212.393240 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -41.827 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: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -481.467387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.467387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.467387 (E_RNA) where: Base-Base interactions energy: -290.520 where: short stacking energy: -134.850 Base-Backbone interact. energy: -1.049 local terms energy: -189.898144 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -26.474 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: 444 Temperature: 1.350000 Total energy: -239.864852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.864852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.864852 (E_RNA) where: Base-Base interactions energy: -71.729 where: short stacking energy: -60.598 Base-Backbone interact. energy: -1.024 local terms energy: -167.111916 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -58.105 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: 9.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1010.149169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.149169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.149169 (E_RNA) where: Base-Base interactions energy: -710.034 where: short stacking energy: -298.318 Base-Backbone interact. energy: -1.544 local terms energy: -298.570787 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -58.811 flat angles C4'-P-C4' energy: -61.933 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -82.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -976.833812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.833812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.833812 (E_RNA) where: Base-Base interactions energy: -673.616 where: short stacking energy: -277.718 Base-Backbone interact. energy: -0.219 local terms energy: -302.998694 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -58.267 flat angles C4'-P-C4' energy: -61.685 flat angles P-C4'-P energy: -44.768 tors. eta vs tors. theta energy: -80.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1029.698299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.698299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.698299 (E_RNA) where: Base-Base interactions energy: -739.405 where: short stacking energy: -294.695 Base-Backbone interact. energy: -0.999 local terms energy: -289.294385 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -91.601 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: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -963.529314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.529314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.529314 (E_RNA) where: Base-Base interactions energy: -684.592 where: short stacking energy: -257.561 Base-Backbone interact. energy: -0.336 local terms energy: -278.600978 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -80.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -809.516729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.516729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.516729 (E_RNA) where: Base-Base interactions energy: -568.615 where: short stacking energy: -235.744 Base-Backbone interact. energy: -2.918 local terms energy: -237.983526 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -33.653 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -801.080101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.080101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.080101 (E_RNA) where: Base-Base interactions energy: -549.153 where: short stacking energy: -224.009 Base-Backbone interact. energy: -0.913 local terms energy: -251.014169 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -58.469 flat angles C4'-P-C4' energy: -61.141 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -57.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -663.649947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.649947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.649947 (E_RNA) where: Base-Base interactions energy: -457.265 where: short stacking energy: -207.763 Base-Backbone interact. energy: -2.059 local terms energy: -204.325818 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -541.661502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.661502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.661502 (E_RNA) where: Base-Base interactions energy: -347.360 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.676 local terms energy: -193.625513 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -473.633783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.633783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.633783 (E_RNA) where: Base-Base interactions energy: -287.761 where: short stacking energy: -153.562 Base-Backbone interact. energy: -1.383 local terms energy: -184.488980 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -33.651 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: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -240.263776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.263776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.263776 (E_RNA) where: Base-Base interactions energy: -82.286 where: short stacking energy: -64.672 Base-Backbone interact. energy: 0.273 local terms energy: -158.250713 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: 2.720 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: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1036.715090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.715090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.715090 (E_RNA) where: Base-Base interactions energy: -709.882 where: short stacking energy: -301.906 Base-Backbone interact. energy: -4.113 local terms energy: -322.719297 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -67.632 flat angles P-C4'-P energy: -45.210 tors. eta vs tors. theta energy: -90.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -968.636554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.636554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.636554 (E_RNA) where: Base-Base interactions energy: -683.003 where: short stacking energy: -289.749 Base-Backbone interact. energy: 0.652 local terms energy: -286.285577 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -61.451 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -86.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1010.639687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.639687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.639687 (E_RNA) where: Base-Base interactions energy: -709.665 where: short stacking energy: -293.245 Base-Backbone interact. energy: -0.321 local terms energy: -300.653395 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -66.853 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -90.257 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: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -964.884056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.884056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.884056 (E_RNA) where: Base-Base interactions energy: -684.487 where: short stacking energy: -258.814 Base-Backbone interact. energy: 0.821 local terms energy: -281.217926 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -66.104 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -77.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -818.779298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.779298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.779298 (E_RNA) where: Base-Base interactions energy: -549.263 where: short stacking energy: -239.112 Base-Backbone interact. energy: -1.544 local terms energy: -267.972644 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -57.468 flat angles P-C4'-P energy: -45.498 tors. eta vs tors. theta energy: -61.169 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: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -814.636464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.636464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.636464 (E_RNA) where: Base-Base interactions energy: -568.386 where: short stacking energy: -238.592 Base-Backbone interact. energy: -1.181 local terms energy: -245.069905 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -62.027 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: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -662.949219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.949219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.949219 (E_RNA) where: Base-Base interactions energy: -435.411 where: short stacking energy: -201.180 Base-Backbone interact. energy: -1.086 local terms energy: -226.452005 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -64.634 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -50.373 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: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -551.782509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.782509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.782509 (E_RNA) where: Base-Base interactions energy: -336.083 where: short stacking energy: -165.522 Base-Backbone interact. energy: -1.247 local terms energy: -214.452280 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -58.706 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -473.568758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.568758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.568758 (E_RNA) where: Base-Base interactions energy: -281.870 where: short stacking energy: -158.669 Base-Backbone interact. energy: 1.090 local terms energy: -192.788983 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -29.221 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: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -228.097409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.097409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.097409 (E_RNA) where: Base-Base interactions energy: -81.758 where: short stacking energy: -79.273 Base-Backbone interact. energy: -0.378 local terms energy: -145.960983 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1024.219842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.219842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.219842 (E_RNA) where: Base-Base interactions energy: -714.183 where: short stacking energy: -307.920 Base-Backbone interact. energy: 1.272 local terms energy: -311.309330 where: bonds (distance) C4'-P energy: -58.445 bonds (distance) P-C4' energy: -60.272 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -89.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1013.269799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.269799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.269799 (E_RNA) where: Base-Base interactions energy: -710.183 where: short stacking energy: -286.914 Base-Backbone interact. energy: -0.007 local terms energy: -303.080691 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -58.448 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -45.156 tors. eta vs tors. theta energy: -89.750 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: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -942.651089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.651089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.651089 (E_RNA) where: Base-Base interactions energy: -673.381 where: short stacking energy: -270.177 Base-Backbone interact. energy: -1.462 local terms energy: -267.807757 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -60.470 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -70.520 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -968.671415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.671415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.671415 (E_RNA) where: Base-Base interactions energy: -676.360 where: short stacking energy: -277.692 Base-Backbone interact. energy: -0.597 local terms energy: -291.714680 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -54.141 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -79.406 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: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -840.522708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.522708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.522708 (E_RNA) where: Base-Base interactions energy: -578.881 where: short stacking energy: -246.602 Base-Backbone interact. energy: 1.226 local terms energy: -262.868005 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -62.931 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -66.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -852.690815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.690815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.690815 (E_RNA) where: Base-Base interactions energy: -587.969 where: short stacking energy: -251.066 Base-Backbone interact. energy: 1.582 local terms energy: -266.303546 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -61.765 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -696.328808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.328808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.328808 (E_RNA) where: Base-Base interactions energy: -457.797 where: short stacking energy: -188.746 Base-Backbone interact. energy: -3.076 local terms energy: -235.456083 where: bonds (distance) C4'-P energy: -55.628 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -531.330462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.330462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.330462 (E_RNA) where: Base-Base interactions energy: -325.253 where: short stacking energy: -132.433 Base-Backbone interact. energy: -0.881 local terms energy: -205.196376 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -22.373 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: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -486.725284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.725284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.725284 (E_RNA) where: Base-Base interactions energy: -284.497 where: short stacking energy: -140.838 Base-Backbone interact. energy: 2.314 local terms energy: -204.542699 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -26.429 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: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -235.037812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.037812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.037812 (E_RNA) where: Base-Base interactions energy: -81.361 where: short stacking energy: -72.232 Base-Backbone interact. energy: 0.463 local terms energy: -154.139732 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: 7.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1010.203035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.203035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.203035 (E_RNA) where: Base-Base interactions energy: -696.585 where: short stacking energy: -304.234 Base-Backbone interact. energy: -0.493 local terms energy: -313.125770 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -64.991 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -91.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1031.411363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.411363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.411363 (E_RNA) where: Base-Base interactions energy: -734.096 where: short stacking energy: -292.235 Base-Backbone interact. energy: -1.273 local terms energy: -296.042345 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -57.539 flat angles C4'-P-C4' energy: -65.289 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -90.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -996.716439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.716439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.716439 (E_RNA) where: Base-Base interactions energy: -707.016 where: short stacking energy: -284.693 Base-Backbone interact. energy: -0.520 local terms energy: -289.180878 where: bonds (distance) C4'-P energy: -58.429 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -76.927 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: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -913.434475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.434475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.434475 (E_RNA) where: Base-Base interactions energy: -631.761 where: short stacking energy: -269.652 Base-Backbone interact. energy: 0.264 local terms energy: -281.938414 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -78.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -870.813460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.813460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.813460 (E_RNA) where: Base-Base interactions energy: -619.530 where: short stacking energy: -260.503 Base-Backbone interact. energy: -1.155 local terms energy: -250.127564 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -68.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -800.289204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.289204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.289204 (E_RNA) where: Base-Base interactions energy: -551.362 where: short stacking energy: -226.961 Base-Backbone interact. energy: -0.171 local terms energy: -248.756661 where: bonds (distance) C4'-P energy: -56.250 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -64.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -688.135068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.135068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.135068 (E_RNA) where: Base-Base interactions energy: -453.092 where: short stacking energy: -193.185 Base-Backbone interact. energy: -0.772 local terms energy: -234.271851 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -39.176 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: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -562.580982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.580982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.580982 (E_RNA) where: Base-Base interactions energy: -361.096 where: short stacking energy: -167.479 Base-Backbone interact. energy: 0.259 local terms energy: -201.743789 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -474.319439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.319439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.319439 (E_RNA) where: Base-Base interactions energy: -288.274 where: short stacking energy: -168.611 Base-Backbone interact. energy: 0.214 local terms energy: -186.259173 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -238.715916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.715916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.715916 (E_RNA) where: Base-Base interactions energy: -84.095 where: short stacking energy: -60.586 Base-Backbone interact. energy: -0.183 local terms energy: -154.437982 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: 11.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1014.074795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.074795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.074795 (E_RNA) where: Base-Base interactions energy: -707.262 where: short stacking energy: -303.697 Base-Backbone interact. energy: -0.070 local terms energy: -306.742521 where: bonds (distance) C4'-P energy: -56.555 bonds (distance) P-C4' energy: -56.418 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -86.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1003.008073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.008073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.008073 (E_RNA) where: Base-Base interactions energy: -696.021 where: short stacking energy: -285.681 Base-Backbone interact. energy: -1.281 local terms energy: -305.706397 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -85.028 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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1001.152734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.152734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.152734 (E_RNA) where: Base-Base interactions energy: -708.709 where: short stacking energy: -296.970 Base-Backbone interact. energy: -2.242 local terms energy: -290.201707 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -65.375 flat angles P-C4'-P energy: -39.672 tors. eta vs tors. theta energy: -87.548 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: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -910.006545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.006545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.006545 (E_RNA) where: Base-Base interactions energy: -625.554 where: short stacking energy: -263.216 Base-Backbone interact. energy: 0.010 local terms energy: -284.462244 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -76.515 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: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -825.956626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.956626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.956626 (E_RNA) where: Base-Base interactions energy: -557.843 where: short stacking energy: -237.962 Base-Backbone interact. energy: -0.642 local terms energy: -267.471442 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -65.178 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -64.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -748.614612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.614612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.614612 (E_RNA) where: Base-Base interactions energy: -496.908 where: short stacking energy: -206.231 Base-Backbone interact. energy: -1.836 local terms energy: -249.871401 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -679.351203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.351203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.351203 (E_RNA) where: Base-Base interactions energy: -458.562 where: short stacking energy: -202.717 Base-Backbone interact. energy: -0.633 local terms energy: -220.156242 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -584.056489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.056489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.056489 (E_RNA) where: Base-Base interactions energy: -377.632 where: short stacking energy: -175.185 Base-Backbone interact. energy: 0.007 local terms energy: -206.431319 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -479.924410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.924410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.924410 (E_RNA) where: Base-Base interactions energy: -269.523 where: short stacking energy: -138.757 Base-Backbone interact. energy: -1.406 local terms energy: -208.995437 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -253.848157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.848157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.848157 (E_RNA) where: Base-Base interactions energy: -98.021 where: short stacking energy: -85.845 Base-Backbone interact. energy: 4.938 local terms energy: -160.765561 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: 4.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1019.429794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.429794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.429794 (E_RNA) where: Base-Base interactions energy: -714.903 where: short stacking energy: -315.168 Base-Backbone interact. energy: -0.103 local terms energy: -304.423015 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -66.586 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -97.715 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1014.179876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.179876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.179876 (E_RNA) where: Base-Base interactions energy: -694.355 where: short stacking energy: -289.429 Base-Backbone interact. energy: -0.721 local terms energy: -319.104538 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -65.282 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -87.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1003.220911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.220911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.220911 (E_RNA) where: Base-Base interactions energy: -701.048 where: short stacking energy: -289.857 Base-Backbone interact. energy: -1.401 local terms energy: -300.772265 where: bonds (distance) C4'-P energy: -57.926 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -44.837 tors. eta vs tors. theta energy: -91.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -899.767660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.767660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.767660 (E_RNA) where: Base-Base interactions energy: -628.129 where: short stacking energy: -265.188 Base-Backbone interact. energy: -1.318 local terms energy: -270.320897 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -78.737 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: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -852.132522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.132522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.132522 (E_RNA) where: Base-Base interactions energy: -606.231 where: short stacking energy: -251.440 Base-Backbone interact. energy: -0.778 local terms energy: -245.123621 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -67.761 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: 450 Temperature: 1.150000 Total energy: -744.365819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.365819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.365819 (E_RNA) where: Base-Base interactions energy: -517.633 where: short stacking energy: -217.232 Base-Backbone interact. energy: -0.152 local terms energy: -226.580744 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -54.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -711.318989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.318989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.318989 (E_RNA) where: Base-Base interactions energy: -466.214 where: short stacking energy: -204.788 Base-Backbone interact. energy: 2.763 local terms energy: -247.868798 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -49.883 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: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -571.178336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.178336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.178336 (E_RNA) where: Base-Base interactions energy: -350.622 where: short stacking energy: -175.192 Base-Backbone interact. energy: -0.811 local terms energy: -219.745928 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -465.992829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.992829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992829 (E_RNA) where: Base-Base interactions energy: -273.434 where: short stacking energy: -133.596 Base-Backbone interact. energy: -0.281 local terms energy: -192.277916 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -264.668835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.668835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.668835 (E_RNA) where: Base-Base interactions energy: -112.164 where: short stacking energy: -76.075 Base-Backbone interact. energy: 3.824 local terms energy: -156.328512 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: 6.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1023.035902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.035902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.035902 (E_RNA) where: Base-Base interactions energy: -709.327 where: short stacking energy: -314.651 Base-Backbone interact. energy: -0.787 local terms energy: -312.922078 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -66.772 flat angles P-C4'-P energy: -46.845 tors. eta vs tors. theta energy: -95.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1024.831826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.831826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.831826 (E_RNA) where: Base-Base interactions energy: -730.852 where: short stacking energy: -285.201 Base-Backbone interact. energy: -1.449 local terms energy: -292.531455 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -62.967 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -85.588 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -994.594784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.594784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.594784 (E_RNA) where: Base-Base interactions energy: -705.763 where: short stacking energy: -283.410 Base-Backbone interact. energy: -0.321 local terms energy: -288.510623 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -66.118 flat angles P-C4'-P energy: -46.672 tors. eta vs tors. theta energy: -78.437 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: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -953.659371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.659371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.659371 (E_RNA) where: Base-Base interactions energy: -668.134 where: short stacking energy: -253.780 Base-Backbone interact. energy: -1.095 local terms energy: -284.430142 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -56.526 flat angles C4'-P-C4' energy: -66.725 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -81.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -846.718893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.718893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.718893 (E_RNA) where: Base-Base interactions energy: -572.684 where: short stacking energy: -249.775 Base-Backbone interact. energy: 0.055 local terms energy: -274.090141 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -69.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -745.025157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.025157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.025157 (E_RNA) where: Base-Base interactions energy: -515.919 where: short stacking energy: -233.028 Base-Backbone interact. energy: -0.516 local terms energy: -228.590534 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -59.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -739.287839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.287839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.287839 (E_RNA) where: Base-Base interactions energy: -507.534 where: short stacking energy: -194.033 Base-Backbone interact. energy: 0.346 local terms energy: -232.099987 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -545.552163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.552163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.552163 (E_RNA) where: Base-Base interactions energy: -337.167 where: short stacking energy: -166.502 Base-Backbone interact. energy: 0.018 local terms energy: -208.402741 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -58.505 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -415.035061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.035061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.035061 (E_RNA) where: Base-Base interactions energy: -236.612 where: short stacking energy: -109.724 Base-Backbone interact. energy: -0.846 local terms energy: -177.576759 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -15.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -261.277673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.277673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.277673 (E_RNA) where: Base-Base interactions energy: -108.646 where: short stacking energy: -88.888 Base-Backbone interact. energy: -0.154 local terms energy: -152.477830 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: 9.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1025.019943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.019943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.019943 (E_RNA) where: Base-Base interactions energy: -725.041 where: short stacking energy: -280.290 Base-Backbone interact. energy: -1.604 local terms energy: -298.374514 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -60.228 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -85.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1028.719322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.719322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.719322 (E_RNA) where: Base-Base interactions energy: -717.585 where: short stacking energy: -305.495 Base-Backbone interact. energy: -0.381 local terms energy: -310.753165 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -94.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1003.675049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.675049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.675049 (E_RNA) where: Base-Base interactions energy: -726.421 where: short stacking energy: -282.347 Base-Backbone interact. energy: -0.173 local terms energy: -277.081601 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -79.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -962.292774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.292774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.292774 (E_RNA) where: Base-Base interactions energy: -668.742 where: short stacking energy: -265.694 Base-Backbone interact. energy: -0.597 local terms energy: -292.953121 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -44.591 tors. eta vs tors. theta energy: -85.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -847.701398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.701398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.701398 (E_RNA) where: Base-Base interactions energy: -564.569 where: short stacking energy: -256.000 Base-Backbone interact. energy: -0.637 local terms energy: -282.496003 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -59.360 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -739.817709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.817709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.817709 (E_RNA) where: Base-Base interactions energy: -487.469 where: short stacking energy: -220.259 Base-Backbone interact. energy: -1.311 local terms energy: -251.037836 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -44.204 tors. eta vs tors. theta energy: -52.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -726.069694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.069694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.069694 (E_RNA) where: Base-Base interactions energy: -486.104 where: short stacking energy: -197.326 Base-Backbone interact. energy: -3.535 local terms energy: -236.431371 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -48.435 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: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -525.006554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.006554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.006554 (E_RNA) where: Base-Base interactions energy: -337.654 where: short stacking energy: -175.750 Base-Backbone interact. energy: 0.184 local terms energy: -187.535911 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -476.593446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.593446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.593446 (E_RNA) where: Base-Base interactions energy: -269.462 where: short stacking energy: -157.578 Base-Backbone interact. energy: -1.311 local terms energy: -205.820416 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -230.354934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.354934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.354934 (E_RNA) where: Base-Base interactions energy: -72.414 where: short stacking energy: -68.286 Base-Backbone interact. energy: -1.498 local terms energy: -156.443018 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: 5.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1045.172246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.172246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.172246 (E_RNA) where: Base-Base interactions energy: -736.739 where: short stacking energy: -293.192 Base-Backbone interact. energy: 0.036 local terms energy: -308.468884 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -62.496 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -90.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1003.550432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.550432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.550432 (E_RNA) where: Base-Base interactions energy: -707.953 where: short stacking energy: -270.821 Base-Backbone interact. energy: 0.438 local terms energy: -296.034848 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -62.628 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -81.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -980.610059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.610059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.610059 (E_RNA) where: Base-Base interactions energy: -693.334 where: short stacking energy: -293.396 Base-Backbone interact. energy: -0.406 local terms energy: -286.870602 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -91.432 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: 453 Temperature: 1.050000 Total energy: -933.499650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.499650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.499650 (E_RNA) where: Base-Base interactions energy: -650.802 where: short stacking energy: -277.433 Base-Backbone interact. energy: -1.560 local terms energy: -281.137853 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -87.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -824.538181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.538181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.538181 (E_RNA) where: Base-Base interactions energy: -563.255 where: short stacking energy: -248.492 Base-Backbone interact. energy: -0.255 local terms energy: -261.028301 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -62.147 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: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -742.215275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.215275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.215275 (E_RNA) where: Base-Base interactions energy: -496.360 where: short stacking energy: -235.577 Base-Backbone interact. energy: -0.670 local terms energy: -245.185369 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -60.220 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: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -688.068780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.068780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.068780 (E_RNA) where: Base-Base interactions energy: -444.560 where: short stacking energy: -209.074 Base-Backbone interact. energy: -0.803 local terms energy: -242.706391 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -546.590175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.590175 (E_RNA) where: Base-Base interactions energy: -329.961 where: short stacking energy: -159.699 Base-Backbone interact. energy: 1.158 local terms energy: -217.788054 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -453.334489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.334489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.334489 (E_RNA) where: Base-Base interactions energy: -251.731 where: short stacking energy: -126.941 Base-Backbone interact. energy: -0.563 local terms energy: -201.041065 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -248.287276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.287276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.287276 (E_RNA) where: Base-Base interactions energy: -84.989 where: short stacking energy: -71.120 Base-Backbone interact. energy: -0.896 local terms energy: -162.402922 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: 0.364 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: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1046.470169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.470169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.470169 (E_RNA) where: Base-Base interactions energy: -758.281 where: short stacking energy: -296.108 Base-Backbone interact. energy: -0.984 local terms energy: -287.204714 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -95.603 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: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1018.401551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.401551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.401551 (E_RNA) where: Base-Base interactions energy: -724.118 where: short stacking energy: -287.981 Base-Backbone interact. energy: 0.058 local terms energy: -294.340936 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -65.901 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -77.661 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: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -995.198988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.198988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.198988 (E_RNA) where: Base-Base interactions energy: -688.815 where: short stacking energy: -301.891 Base-Backbone interact. energy: -1.338 local terms energy: -305.045834 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -90.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -928.319724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.319724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.319724 (E_RNA) where: Base-Base interactions energy: -657.717 where: short stacking energy: -273.106 Base-Backbone interact. energy: -2.807 local terms energy: -267.795976 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -72.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -821.482678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.482678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.482678 (E_RNA) where: Base-Base interactions energy: -553.692 where: short stacking energy: -239.772 Base-Backbone interact. energy: -1.672 local terms energy: -266.119170 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -73.073 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: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -710.013567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.013567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.013567 (E_RNA) where: Base-Base interactions energy: -457.837 where: short stacking energy: -202.127 Base-Backbone interact. energy: -0.655 local terms energy: -251.521666 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -63.068 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -669.928121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.928121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.928121 (E_RNA) where: Base-Base interactions energy: -455.397 where: short stacking energy: -198.508 Base-Backbone interact. energy: -0.477 local terms energy: -214.054329 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -542.599224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.599224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.599224 (E_RNA) where: Base-Base interactions energy: -350.927 where: short stacking energy: -153.654 Base-Backbone interact. energy: 1.105 local terms energy: -192.776430 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -503.039085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.039085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.039085 (E_RNA) where: Base-Base interactions energy: -296.878 where: short stacking energy: -157.453 Base-Backbone interact. energy: -1.031 local terms energy: -205.129858 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -26.856 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: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -226.046317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.046317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.046317 (E_RNA) where: Base-Base interactions energy: -88.315 where: short stacking energy: -66.392 Base-Backbone interact. energy: 1.285 local terms energy: -139.015981 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: 1.408 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: 455 Temperature: 0.900000 Total energy: -1043.806689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.806689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.806689 (E_RNA) where: Base-Base interactions energy: -737.709 where: short stacking energy: -298.308 Base-Backbone interact. energy: 0.142 local terms energy: -306.239955 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -62.341 flat angles P-C4'-P energy: -45.074 tors. eta vs tors. theta energy: -96.326 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: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1023.829437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.829437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.829437 (E_RNA) where: Base-Base interactions energy: -726.782 where: short stacking energy: -273.297 Base-Backbone interact. energy: -0.173 local terms energy: -296.874699 where: bonds (distance) C4'-P energy: -58.769 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -81.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -983.758414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.758414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.758414 (E_RNA) where: Base-Base interactions energy: -696.263 where: short stacking energy: -304.720 Base-Backbone interact. energy: -0.811 local terms energy: -286.684470 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -89.072 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: 455 Temperature: 1.050000 Total energy: -924.528288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.528288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.528288 (E_RNA) where: Base-Base interactions energy: -646.771 where: short stacking energy: -254.656 Base-Backbone interact. energy: -1.749 local terms energy: -276.007783 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -59.986 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -76.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -827.427982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.427982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.427982 (E_RNA) where: Base-Base interactions energy: -547.678 where: short stacking energy: -258.227 Base-Backbone interact. energy: -0.699 local terms energy: -279.050801 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -60.683 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -79.176 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: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -691.791822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.791822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.791822 (E_RNA) where: Base-Base interactions energy: -459.992 where: short stacking energy: -212.040 Base-Backbone interact. energy: -1.830 local terms energy: -229.969371 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -40.565 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: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -689.969592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.969592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.969592 (E_RNA) where: Base-Base interactions energy: -452.876 where: short stacking energy: -196.747 Base-Backbone interact. energy: -1.625 local terms energy: -235.468321 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -541.529334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.529334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.529334 (E_RNA) where: Base-Base interactions energy: -357.346 where: short stacking energy: -154.699 Base-Backbone interact. energy: -2.017 local terms energy: -182.165558 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -497.009792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.009792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.009792 (E_RNA) where: Base-Base interactions energy: -290.345 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.801 local terms energy: -205.863720 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -39.396 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: 455 Temperature: 1.350000 Total energy: -246.692681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.692681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.692681 (E_RNA) where: Base-Base interactions energy: -114.523 where: short stacking energy: -71.220 Base-Backbone interact. energy: -0.604 local terms energy: -131.565392 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: 3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1051.528265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.528265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.528265 (E_RNA) where: Base-Base interactions energy: -748.133 where: short stacking energy: -293.712 Base-Backbone interact. energy: 1.309 local terms energy: -304.704479 where: bonds (distance) C4'-P energy: -58.106 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -86.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1041.574288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.574288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.574288 (E_RNA) where: Base-Base interactions energy: -729.478 where: short stacking energy: -300.497 Base-Backbone interact. energy: -1.033 local terms energy: -311.063631 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -67.946 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -93.212 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: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1001.465875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.465875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.465875 (E_RNA) where: Base-Base interactions energy: -702.358 where: short stacking energy: -310.044 Base-Backbone interact. energy: -0.996 local terms energy: -298.111850 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -87.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -936.682656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.682656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.682656 (E_RNA) where: Base-Base interactions energy: -655.866 where: short stacking energy: -277.398 Base-Backbone interact. energy: -1.316 local terms energy: -279.500099 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -79.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -869.942783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.942783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.942783 (E_RNA) where: Base-Base interactions energy: -586.546 where: short stacking energy: -267.370 Base-Backbone interact. energy: -1.559 local terms energy: -281.837908 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -79.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -685.822128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.822128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.822128 (E_RNA) where: Base-Base interactions energy: -456.901 where: short stacking energy: -210.215 Base-Backbone interact. energy: -0.441 local terms energy: -228.480414 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -692.234743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.234743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.234743 (E_RNA) where: Base-Base interactions energy: -473.033 where: short stacking energy: -196.550 Base-Backbone interact. energy: 1.941 local terms energy: -221.143183 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -531.327494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.327494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.327494 (E_RNA) where: Base-Base interactions energy: -326.710 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.311 local terms energy: -204.306902 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -491.818516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.818516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.818516 (E_RNA) where: Base-Base interactions energy: -286.078 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.440 local terms energy: -205.301235 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -41.396 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: 456 Temperature: 1.350000 Total energy: -235.989143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.989143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.989143 (E_RNA) where: Base-Base interactions energy: -60.723 where: short stacking energy: -54.703 Base-Backbone interact. energy: 0.760 local terms energy: -176.026639 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: 3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1044.895048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.895048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.895048 (E_RNA) where: Base-Base interactions energy: -740.820 where: short stacking energy: -281.637 Base-Backbone interact. energy: -0.903 local terms energy: -303.172566 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -61.267 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -81.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1031.965439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.965439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.965439 (E_RNA) where: Base-Base interactions energy: -732.706 where: short stacking energy: -305.775 Base-Backbone interact. energy: -0.426 local terms energy: -298.833710 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -65.103 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -93.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -977.247309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.247309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.247309 (E_RNA) where: Base-Base interactions energy: -676.184 where: short stacking energy: -289.075 Base-Backbone interact. energy: -0.784 local terms energy: -300.278992 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -84.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -917.181081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.181081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.181081 (E_RNA) where: Base-Base interactions energy: -647.201 where: short stacking energy: -272.896 Base-Backbone interact. energy: -0.825 local terms energy: -269.155453 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -76.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -837.248439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.248439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.248439 (E_RNA) where: Base-Base interactions energy: -571.875 where: short stacking energy: -244.733 Base-Backbone interact. energy: -0.572 local terms energy: -264.800788 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -37.578 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: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -699.719119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.719119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.719119 (E_RNA) where: Base-Base interactions energy: -464.135 where: short stacking energy: -190.107 Base-Backbone interact. energy: -1.527 local terms energy: -234.057904 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -641.284885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.284885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.284885 (E_RNA) where: Base-Base interactions energy: -419.276 where: short stacking energy: -189.278 Base-Backbone interact. energy: -1.317 local terms energy: -220.692364 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -47.401 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: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -558.352474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.352474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.352474 (E_RNA) where: Base-Base interactions energy: -367.151 where: short stacking energy: -166.689 Base-Backbone interact. energy: 0.433 local terms energy: -191.634432 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -529.358545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.358545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.358545 (E_RNA) where: Base-Base interactions energy: -326.712 where: short stacking energy: -163.862 Base-Backbone interact. energy: 0.328 local terms energy: -202.974166 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -235.434886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.434886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.434886 (E_RNA) where: Base-Base interactions energy: -72.121 where: short stacking energy: -61.100 Base-Backbone interact. energy: -0.781 local terms energy: -162.533139 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: 9.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1056.428735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.428735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.428735 (E_RNA) where: Base-Base interactions energy: -744.079 where: short stacking energy: -315.299 Base-Backbone interact. energy: -1.041 local terms energy: -311.308878 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -94.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1025.637220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.637220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.637220 (E_RNA) where: Base-Base interactions energy: -727.492 where: short stacking energy: -289.387 Base-Backbone interact. energy: -0.464 local terms energy: -297.680559 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -65.564 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -83.810 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -994.325359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.325359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.325359 (E_RNA) where: Base-Base interactions energy: -691.195 where: short stacking energy: -303.449 Base-Backbone interact. energy: -0.181 local terms energy: -302.949216 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -61.556 flat angles C4'-P-C4' energy: -57.030 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -86.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -922.056594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.056594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.056594 (E_RNA) where: Base-Base interactions energy: -642.057 where: short stacking energy: -255.242 Base-Backbone interact. energy: -1.283 local terms energy: -278.716558 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -77.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -849.601597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.601597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.601597 (E_RNA) where: Base-Base interactions energy: -600.048 where: short stacking energy: -250.036 Base-Backbone interact. energy: -0.570 local terms energy: -248.984022 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -62.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -704.372848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.372848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.372848 (E_RNA) where: Base-Base interactions energy: -476.221 where: short stacking energy: -202.354 Base-Backbone interact. energy: -1.951 local terms energy: -226.200879 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -643.050199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.050199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.050199 (E_RNA) where: Base-Base interactions energy: -444.265 where: short stacking energy: -190.706 Base-Backbone interact. energy: -0.144 local terms energy: -198.641424 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -572.686662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.686662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.686662 (E_RNA) where: Base-Base interactions energy: -369.014 where: short stacking energy: -180.472 Base-Backbone interact. energy: -2.416 local terms energy: -201.256149 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -40.936 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: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -460.870150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.870150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.870150 (E_RNA) where: Base-Base interactions energy: -269.338 where: short stacking energy: -127.583 Base-Backbone interact. energy: 0.193 local terms energy: -191.725120 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -18.311 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: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -237.181271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.181271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.181271 (E_RNA) where: Base-Base interactions energy: -94.356 where: short stacking energy: -81.260 Base-Backbone interact. energy: -1.434 local terms energy: -141.390452 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1045.029733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.029733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.029733 (E_RNA) where: Base-Base interactions energy: -739.040 where: short stacking energy: -296.518 Base-Backbone interact. energy: -0.696 local terms energy: -305.293453 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -95.726 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: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1025.629081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.629081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.629081 (E_RNA) where: Base-Base interactions energy: -730.920 where: short stacking energy: -287.957 Base-Backbone interact. energy: 1.043 local terms energy: -295.752196 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -61.809 flat angles C4'-P-C4' energy: -63.156 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -85.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -991.329204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.329204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.329204 (E_RNA) where: Base-Base interactions energy: -673.818 where: short stacking energy: -291.690 Base-Backbone interact. energy: -0.345 local terms energy: -317.166364 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -65.271 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -88.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -941.280199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.280199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.280199 (E_RNA) where: Base-Base interactions energy: -658.521 where: short stacking energy: -269.684 Base-Backbone interact. energy: 0.205 local terms energy: -282.963983 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -77.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -832.938984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.938984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.938984 (E_RNA) where: Base-Base interactions energy: -571.147 where: short stacking energy: -247.696 Base-Backbone interact. energy: -0.772 local terms energy: -261.019729 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -68.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -768.725237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.725237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.725237 (E_RNA) where: Base-Base interactions energy: -526.336 where: short stacking energy: -220.407 Base-Backbone interact. energy: 1.117 local terms energy: -243.506140 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -56.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -655.907740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.907740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.907740 (E_RNA) where: Base-Base interactions energy: -446.265 where: short stacking energy: -200.660 Base-Backbone interact. energy: 1.897 local terms energy: -211.539817 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -538.837344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.837344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.837344 (E_RNA) where: Base-Base interactions energy: -333.751 where: short stacking energy: -164.172 Base-Backbone interact. energy: 0.606 local terms energy: -205.692141 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -453.917042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.917042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.917042 (E_RNA) where: Base-Base interactions energy: -253.913 where: short stacking energy: -132.572 Base-Backbone interact. energy: 0.142 local terms energy: -200.146282 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -240.079934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.079934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.079934 (E_RNA) where: Base-Base interactions energy: -78.204 where: short stacking energy: -74.543 Base-Backbone interact. energy: -3.277 local terms energy: -158.599384 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -60.135 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -18.429 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: 460 Temperature: 0.900000 Total energy: -1042.324471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.324471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.324471 (E_RNA) where: Base-Base interactions energy: -724.519 where: short stacking energy: -298.689 Base-Backbone interact. energy: -0.681 local terms energy: -317.124092 where: bonds (distance) C4'-P energy: -58.139 bonds (distance) P-C4' energy: -60.787 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -92.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1001.461865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.461865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.461865 (E_RNA) where: Base-Base interactions energy: -707.917 where: short stacking energy: -277.460 Base-Backbone interact. energy: 3.658 local terms energy: -297.203307 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -66.762 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -84.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -984.244132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.244132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.244132 (E_RNA) where: Base-Base interactions energy: -701.385 where: short stacking energy: -291.945 Base-Backbone interact. energy: 4.050 local terms energy: -286.909398 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -83.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -949.613804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.613804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.613804 (E_RNA) where: Base-Base interactions energy: -685.606 where: short stacking energy: -281.772 Base-Backbone interact. energy: -1.113 local terms energy: -262.894635 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -83.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -824.103004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.103004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.103004 (E_RNA) where: Base-Base interactions energy: -565.385 where: short stacking energy: -255.572 Base-Backbone interact. energy: 1.001 local terms energy: -259.719188 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -60.490 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -70.521 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: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -719.196309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.196309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.196309 (E_RNA) where: Base-Base interactions energy: -489.793 where: short stacking energy: -215.616 Base-Backbone interact. energy: -1.510 local terms energy: -227.893516 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -50.605 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: 460 Temperature: 1.200000 Total energy: -588.530435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.530435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.530435 (E_RNA) where: Base-Base interactions energy: -403.583 where: short stacking energy: -182.580 Base-Backbone interact. energy: -2.101 local terms energy: -182.846282 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -534.952379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.952379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.952379 (E_RNA) where: Base-Base interactions energy: -331.493 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.557 local terms energy: -202.902149 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -478.534220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.534220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.534220 (E_RNA) where: Base-Base interactions energy: -282.915 where: short stacking energy: -142.826 Base-Backbone interact. energy: -1.496 local terms energy: -194.123282 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -249.238934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.238934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.238934 (E_RNA) where: Base-Base interactions energy: -102.058 where: short stacking energy: -88.618 Base-Backbone interact. energy: -0.745 local terms energy: -146.435779 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: 1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1051.029143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.029143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.029143 (E_RNA) where: Base-Base interactions energy: -720.508 where: short stacking energy: -294.667 Base-Backbone interact. energy: -0.789 local terms energy: -329.732226 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -62.662 flat angles C4'-P-C4' energy: -67.360 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -92.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1018.833610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.833610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.833610 (E_RNA) where: Base-Base interactions energy: -724.583 where: short stacking energy: -289.698 Base-Backbone interact. energy: -1.046 local terms energy: -293.204077 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -65.509 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -84.471 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: 461 Temperature: 1.000000 Total energy: -966.993332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.993332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.993332 (E_RNA) where: Base-Base interactions energy: -672.557 where: short stacking energy: -297.709 Base-Backbone interact. energy: -1.730 local terms energy: -292.706660 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -92.467 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: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -915.880026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.880026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.880026 (E_RNA) where: Base-Base interactions energy: -624.525 where: short stacking energy: -261.057 Base-Backbone interact. energy: -2.190 local terms energy: -289.164728 where: bonds (distance) C4'-P energy: -57.542 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -73.824 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: 461 Temperature: 1.100000 Total energy: -801.084230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.084230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.084230 (E_RNA) where: Base-Base interactions energy: -541.111 where: short stacking energy: -232.917 Base-Backbone interact. energy: -1.469 local terms energy: -258.504179 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -62.767 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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -680.582665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.582665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.582665 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -208.934 Base-Backbone interact. energy: -1.333 local terms energy: -234.377187 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -622.626269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.626269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.626269 (E_RNA) where: Base-Base interactions energy: -409.744 where: short stacking energy: -187.854 Base-Backbone interact. energy: -1.724 local terms energy: -211.157651 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -566.049466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.049466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.049466 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.816 local terms energy: -188.726349 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -470.525242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.525242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.525242 (E_RNA) where: Base-Base interactions energy: -271.038 where: short stacking energy: -132.857 Base-Backbone interact. energy: -1.863 local terms energy: -197.623730 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -25.954 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: 461 Temperature: 1.350000 Total energy: -240.309211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.309211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.309211 (E_RNA) where: Base-Base interactions energy: -92.256 where: short stacking energy: -74.430 Base-Backbone interact. energy: -0.543 local terms energy: -147.510185 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: 9.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1039.270995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.270995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.270995 (E_RNA) where: Base-Base interactions energy: -741.976 where: short stacking energy: -306.839 Base-Backbone interact. energy: -0.734 local terms energy: -296.561496 where: bonds (distance) C4'-P energy: -57.431 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -67.811 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -86.513 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: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1040.665250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.665250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.665250 (E_RNA) where: Base-Base interactions energy: -735.048 where: short stacking energy: -292.011 Base-Backbone interact. energy: -0.582 local terms energy: -305.035355 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -65.535 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -87.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -958.777799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.777799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.777799 (E_RNA) where: Base-Base interactions energy: -658.015 where: short stacking energy: -261.209 Base-Backbone interact. energy: -1.934 local terms energy: -298.828715 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -60.116 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -83.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -954.731921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.731921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.731921 (E_RNA) where: Base-Base interactions energy: -666.962 where: short stacking energy: -284.895 Base-Backbone interact. energy: -0.741 local terms energy: -287.029227 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -64.816 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -84.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -853.891730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.891730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.891730 (E_RNA) where: Base-Base interactions energy: -592.656 where: short stacking energy: -242.589 Base-Backbone interact. energy: -0.682 local terms energy: -260.554168 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -71.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -675.532774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.532774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.532774 (E_RNA) where: Base-Base interactions energy: -435.799 where: short stacking energy: -187.935 Base-Backbone interact. energy: 0.095 local terms energy: -239.829399 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -45.869 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: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -611.690854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.690854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.690854 (E_RNA) where: Base-Base interactions energy: -406.975 where: short stacking energy: -174.570 Base-Backbone interact. energy: 1.444 local terms energy: -206.159772 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -608.295292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.295292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.295292 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.013 local terms energy: -192.159506 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -462.338269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.338269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.338269 (E_RNA) where: Base-Base interactions energy: -285.779 where: short stacking energy: -155.424 Base-Backbone interact. energy: 0.581 local terms energy: -177.140376 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -237.568661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.568661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.568661 (E_RNA) where: Base-Base interactions energy: -82.260 where: short stacking energy: -68.684 Base-Backbone interact. energy: 1.033 local terms energy: -156.341946 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: 9.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1030.614252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.614252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.614252 (E_RNA) where: Base-Base interactions energy: -723.442 where: short stacking energy: -301.613 Base-Backbone interact. energy: -0.612 local terms energy: -306.559827 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -86.607 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: 463 Temperature: 0.950000 Total energy: -1030.425657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.425657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.425657 (E_RNA) where: Base-Base interactions energy: -724.270 where: short stacking energy: -293.766 Base-Backbone interact. energy: -1.833 local terms energy: -304.322606 where: bonds (distance) C4'-P energy: -56.925 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -62.796 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -89.664 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: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -961.706934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.706934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.706934 (E_RNA) where: Base-Base interactions energy: -675.369 where: short stacking energy: -280.923 Base-Backbone interact. energy: 1.511 local terms energy: -287.849229 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -57.769 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -74.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -960.839673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.839673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.839673 (E_RNA) where: Base-Base interactions energy: -664.276 where: short stacking energy: -283.016 Base-Backbone interact. energy: -2.780 local terms energy: -293.783985 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -64.795 flat angles P-C4'-P energy: -44.478 tors. eta vs tors. theta energy: -87.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -858.075324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.075324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.075324 (E_RNA) where: Base-Base interactions energy: -593.745 where: short stacking energy: -255.527 Base-Backbone interact. energy: -2.416 local terms energy: -261.914319 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -70.092 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: 463 Temperature: 1.150000 Total energy: -674.017405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.017405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.017405 (E_RNA) where: Base-Base interactions energy: -452.701 where: short stacking energy: -198.753 Base-Backbone interact. energy: -1.318 local terms energy: -219.998863 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -580.332341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.332341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.332341 (E_RNA) where: Base-Base interactions energy: -368.422 where: short stacking energy: -182.165 Base-Backbone interact. energy: -0.421 local terms energy: -211.490244 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -22.570 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: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -563.250671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.250671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.250671 (E_RNA) where: Base-Base interactions energy: -369.261 where: short stacking energy: -158.238 Base-Backbone interact. energy: 0.013 local terms energy: -194.002943 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -454.083839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.083839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.083839 (E_RNA) where: Base-Base interactions energy: -281.733 where: short stacking energy: -146.672 Base-Backbone interact. energy: 1.694 local terms energy: -174.044739 where: bonds (distance) C4'-P energy: -52.239 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -20.986 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: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -247.363104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.363104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.363104 (E_RNA) where: Base-Base interactions energy: -110.232 where: short stacking energy: -74.905 Base-Backbone interact. energy: -0.085 local terms energy: -137.046265 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: 8.341 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: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1030.329321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.329321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.329321 (E_RNA) where: Base-Base interactions energy: -743.652 where: short stacking energy: -289.586 Base-Backbone interact. energy: -0.359 local terms energy: -286.318143 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -83.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1019.439328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.439328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.439328 (E_RNA) where: Base-Base interactions energy: -725.324 where: short stacking energy: -288.983 Base-Backbone interact. energy: -2.164 local terms energy: -291.951760 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -64.455 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -84.334 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: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -977.692197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.692197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.692197 (E_RNA) where: Base-Base interactions energy: -682.032 where: short stacking energy: -291.787 Base-Backbone interact. energy: -0.492 local terms energy: -295.167989 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -87.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -912.651440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.651440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.651440 (E_RNA) where: Base-Base interactions energy: -641.865 where: short stacking energy: -264.580 Base-Backbone interact. energy: -1.817 local terms energy: -268.969758 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -63.037 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -80.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -820.329513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.329513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.329513 (E_RNA) where: Base-Base interactions energy: -557.349 where: short stacking energy: -229.073 Base-Backbone interact. energy: -2.296 local terms energy: -260.684553 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -61.041 flat angles C4'-P-C4' energy: -59.222 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -64.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -677.090109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.090109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.090109 (E_RNA) where: Base-Base interactions energy: -455.064 where: short stacking energy: -188.447 Base-Backbone interact. energy: -0.537 local terms energy: -221.489413 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -653.551896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.551896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.551896 (E_RNA) where: Base-Base interactions energy: -445.043 where: short stacking energy: -205.983 Base-Backbone interact. energy: -1.388 local terms energy: -207.120572 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -43.105 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: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -593.337190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.337190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337190 (E_RNA) where: Base-Base interactions energy: -371.444 where: short stacking energy: -175.683 Base-Backbone interact. energy: -0.413 local terms energy: -221.480758 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -456.031287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.031287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.031287 (E_RNA) where: Base-Base interactions energy: -258.056 where: short stacking energy: -133.849 Base-Backbone interact. energy: -0.554 local terms energy: -197.421344 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -28.288 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: 464 Temperature: 1.350000 Total energy: -274.774633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.774633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.774633 (E_RNA) where: Base-Base interactions energy: -122.654 where: short stacking energy: -85.864 Base-Backbone interact. energy: -1.749 local terms energy: -150.370988 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: 0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1035.222234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.222234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.222234 (E_RNA) where: Base-Base interactions energy: -726.311 where: short stacking energy: -289.272 Base-Backbone interact. energy: -0.927 local terms energy: -307.983983 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -68.901 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -89.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1008.210794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.210794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.210794 (E_RNA) where: Base-Base interactions energy: -716.843 where: short stacking energy: -288.841 Base-Backbone interact. energy: -0.631 local terms energy: -290.736858 where: bonds (distance) C4'-P energy: -53.392 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -62.444 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -87.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1012.952169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.952169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.952169 (E_RNA) where: Base-Base interactions energy: -701.751 where: short stacking energy: -314.998 Base-Backbone interact. energy: -0.631 local terms energy: -310.569977 where: bonds (distance) C4'-P energy: -56.966 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -89.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -935.097289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.097289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.097289 (E_RNA) where: Base-Base interactions energy: -662.334 where: short stacking energy: -268.470 Base-Backbone interact. energy: 1.568 local terms energy: -274.331280 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -61.328 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -72.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -835.985453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.985453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.985453 (E_RNA) where: Base-Base interactions energy: -571.200 where: short stacking energy: -248.082 Base-Backbone interact. energy: -1.304 local terms energy: -263.481257 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -70.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -678.593441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.593441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.593441 (E_RNA) where: Base-Base interactions energy: -482.276 where: short stacking energy: -201.988 Base-Backbone interact. energy: 2.295 local terms energy: -198.612257 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -46.184 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: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -615.490669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.490669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.490669 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -176.031 Base-Backbone interact. energy: -0.970 local terms energy: -203.335402 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -616.755300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.755300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.755300 (E_RNA) where: Base-Base interactions energy: -402.320 where: short stacking energy: -179.089 Base-Backbone interact. energy: -0.274 local terms energy: -214.161035 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -44.336 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: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -442.036685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.036685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.036685 (E_RNA) where: Base-Base interactions energy: -251.010 where: short stacking energy: -128.890 Base-Backbone interact. energy: 2.898 local terms energy: -193.924081 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -251.015313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.015313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.015313 (E_RNA) where: Base-Base interactions energy: -96.230 where: short stacking energy: -83.527 Base-Backbone interact. energy: -1.071 local terms energy: -153.714676 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1031.186973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.186973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.186973 (E_RNA) where: Base-Base interactions energy: -729.034 where: short stacking energy: -283.660 Base-Backbone interact. energy: -1.467 local terms energy: -300.686274 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -42.557 tors. eta vs tors. theta energy: -88.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1000.191054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.191054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.191054 (E_RNA) where: Base-Base interactions energy: -703.499 where: short stacking energy: -280.257 Base-Backbone interact. energy: -0.899 local terms energy: -295.792989 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -60.432 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -87.583 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: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1009.214588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.214588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.214588 (E_RNA) where: Base-Base interactions energy: -700.497 where: short stacking energy: -300.716 Base-Backbone interact. energy: -2.324 local terms energy: -306.393047 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -90.540 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: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -943.210922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.210922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.210922 (E_RNA) where: Base-Base interactions energy: -661.279 where: short stacking energy: -269.087 Base-Backbone interact. energy: -0.137 local terms energy: -281.794700 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -64.844 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -80.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -854.359737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.359737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.359737 (E_RNA) where: Base-Base interactions energy: -590.018 where: short stacking energy: -267.884 Base-Backbone interact. energy: 1.458 local terms energy: -265.799249 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -75.168 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: 466 Temperature: 1.150000 Total energy: -688.275095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.275095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.275095 (E_RNA) where: Base-Base interactions energy: -465.046 where: short stacking energy: -212.750 Base-Backbone interact. energy: -0.688 local terms energy: -222.540328 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -623.605850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.605850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.605850 (E_RNA) where: Base-Base interactions energy: -398.431 where: short stacking energy: -188.929 Base-Backbone interact. energy: 2.139 local terms energy: -227.312939 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -631.643012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.643012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.643012 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.400 local terms energy: -199.968427 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -431.696882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.696882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.696882 (E_RNA) where: Base-Base interactions energy: -263.337 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.970 local terms energy: -167.390041 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -256.718158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.718158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.718158 (E_RNA) where: Base-Base interactions energy: -113.102 where: short stacking energy: -85.093 Base-Backbone interact. energy: 4.718 local terms energy: -148.334626 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: 5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1067.396505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.396505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.396505 (E_RNA) where: Base-Base interactions energy: -756.298 where: short stacking energy: -303.645 Base-Backbone interact. energy: -1.307 local terms energy: -309.790951 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -58.045 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -94.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1023.065246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.065246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.065246 (E_RNA) where: Base-Base interactions energy: -730.160 where: short stacking energy: -315.137 Base-Backbone interact. energy: -0.099 local terms energy: -292.806445 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -64.066 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -89.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -998.479220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.479220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.479220 (E_RNA) where: Base-Base interactions energy: -701.513 where: short stacking energy: -290.030 Base-Backbone interact. energy: -0.341 local terms energy: -296.625254 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -84.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -867.609687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.609687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.609687 (E_RNA) where: Base-Base interactions energy: -602.166 where: short stacking energy: -246.072 Base-Backbone interact. energy: -0.816 local terms energy: -264.627292 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -70.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -898.899191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.899191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.899191 (E_RNA) where: Base-Base interactions energy: -628.949 where: short stacking energy: -261.155 Base-Backbone interact. energy: -0.547 local terms energy: -269.403151 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -72.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -718.056537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.056537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.056537 (E_RNA) where: Base-Base interactions energy: -484.862 where: short stacking energy: -219.441 Base-Backbone interact. energy: -1.384 local terms energy: -231.810704 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -621.807250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.807250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.807250 (E_RNA) where: Base-Base interactions energy: -416.471 where: short stacking energy: -191.461 Base-Backbone interact. energy: 6.980 local terms energy: -212.316955 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -582.611842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.611842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.611842 (E_RNA) where: Base-Base interactions energy: -351.078 where: short stacking energy: -164.314 Base-Backbone interact. energy: -1.023 local terms energy: -230.511167 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -40.797 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: 467 Temperature: 1.300000 Total energy: -421.454365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.454365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.454365 (E_RNA) where: Base-Base interactions energy: -235.243 where: short stacking energy: -132.712 Base-Backbone interact. energy: -0.146 local terms energy: -186.065551 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -245.977461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.977461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.977461 (E_RNA) where: Base-Base interactions energy: -94.173 where: short stacking energy: -73.939 Base-Backbone interact. energy: -0.575 local terms energy: -151.228974 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: 1.209 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: 468 Temperature: 0.900000 Total energy: -1048.782406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.782406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.782406 (E_RNA) where: Base-Base interactions energy: -729.356 where: short stacking energy: -290.547 Base-Backbone interact. energy: -0.708 local terms energy: -318.718412 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -60.334 flat angles C4'-P-C4' energy: -65.753 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -92.870 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: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1009.565613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.565613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.565613 (E_RNA) where: Base-Base interactions energy: -702.902 where: short stacking energy: -309.217 Base-Backbone interact. energy: 0.088 local terms energy: -306.751615 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -62.781 flat angles C4'-P-C4' energy: -62.286 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -90.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -968.940713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.940713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.940713 (E_RNA) where: Base-Base interactions energy: -687.794 where: short stacking energy: -278.620 Base-Backbone interact. energy: -0.436 local terms energy: -280.710404 where: bonds (distance) C4'-P energy: -59.438 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -79.811 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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -885.000137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.000137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.000137 (E_RNA) where: Base-Base interactions energy: -612.174 where: short stacking energy: -264.002 Base-Backbone interact. energy: -0.761 local terms energy: -272.065704 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -907.164054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.164054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.164054 (E_RNA) where: Base-Base interactions energy: -642.719 where: short stacking energy: -270.123 Base-Backbone interact. energy: -1.313 local terms energy: -263.131980 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -76.475 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: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -692.215124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.215124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.215124 (E_RNA) where: Base-Base interactions energy: -470.678 where: short stacking energy: -210.315 Base-Backbone interact. energy: -2.568 local terms energy: -218.968894 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -36.452 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: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -618.477739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.477739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.477739 (E_RNA) where: Base-Base interactions energy: -407.503 where: short stacking energy: -184.032 Base-Backbone interact. energy: -0.806 local terms energy: -210.168599 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -550.602313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.602313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602313 (E_RNA) where: Base-Base interactions energy: -354.515 where: short stacking energy: -162.238 Base-Backbone interact. energy: -1.199 local terms energy: -194.888149 where: bonds (distance) C4'-P energy: -56.598 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -29.228 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: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -420.362275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.362275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.362275 (E_RNA) where: Base-Base interactions energy: -249.227 where: short stacking energy: -117.204 Base-Backbone interact. energy: -0.749 local terms energy: -170.387105 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -229.441547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.441547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.441547 (E_RNA) where: Base-Base interactions energy: -94.784 where: short stacking energy: -70.973 Base-Backbone interact. energy: -0.696 local terms energy: -133.961892 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: 3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1044.625895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.625895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.625895 (E_RNA) where: Base-Base interactions energy: -744.013 where: short stacking energy: -297.673 Base-Backbone interact. energy: -3.120 local terms energy: -297.493020 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -55.375 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -87.894 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: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1000.035800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.035800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.035800 (E_RNA) where: Base-Base interactions energy: -720.366 where: short stacking energy: -276.363 Base-Backbone interact. energy: 0.537 local terms energy: -280.206706 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -81.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -985.767806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.767806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.767806 (E_RNA) where: Base-Base interactions energy: -697.278 where: short stacking energy: -303.807 Base-Backbone interact. energy: -1.419 local terms energy: -287.071524 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -61.968 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -92.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -911.245918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.245918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.245918 (E_RNA) where: Base-Base interactions energy: -657.011 where: short stacking energy: -274.097 Base-Backbone interact. energy: 0.263 local terms energy: -254.498267 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -70.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -871.333467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.333467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.333467 (E_RNA) where: Base-Base interactions energy: -605.724 where: short stacking energy: -266.938 Base-Backbone interact. energy: 2.701 local terms energy: -268.310022 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -61.723 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -68.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -669.559729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.559729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.559729 (E_RNA) where: Base-Base interactions energy: -445.330 where: short stacking energy: -197.609 Base-Backbone interact. energy: 0.639 local terms energy: -224.869612 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -598.177914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.177914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.177914 (E_RNA) where: Base-Base interactions energy: -391.114 where: short stacking energy: -177.734 Base-Backbone interact. energy: 0.067 local terms energy: -207.131389 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -577.626928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.626928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.626928 (E_RNA) where: Base-Base interactions energy: -387.043 where: short stacking energy: -163.056 Base-Backbone interact. energy: 0.632 local terms energy: -191.216537 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -483.294055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.294055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.294055 (E_RNA) where: Base-Base interactions energy: -282.653 where: short stacking energy: -147.813 Base-Backbone interact. energy: 0.317 local terms energy: -200.957801 where: bonds (distance) C4'-P energy: -55.579 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -250.414489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.414489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.414489 (E_RNA) where: Base-Base interactions energy: -86.525 where: short stacking energy: -66.333 Base-Backbone interact. energy: -0.673 local terms energy: -163.216399 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: 2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1044.379076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.379076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.379076 (E_RNA) where: Base-Base interactions energy: -739.067 where: short stacking energy: -287.807 Base-Backbone interact. energy: 0.313 local terms energy: -305.624767 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -58.975 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -83.725 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: 470 Temperature: 0.950000 Total energy: -1024.271818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.271818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.271818 (E_RNA) where: Base-Base interactions energy: -723.691 where: short stacking energy: -296.374 Base-Backbone interact. energy: -0.475 local terms energy: -300.105506 where: bonds (distance) C4'-P energy: -56.250 bonds (distance) P-C4' energy: -57.484 flat angles C4'-P-C4' energy: -62.419 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -85.288 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: 470 Temperature: 1.000000 Total energy: -924.243385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.243385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.243385 (E_RNA) where: Base-Base interactions energy: -641.423 where: short stacking energy: -265.783 Base-Backbone interact. energy: -1.164 local terms energy: -281.656461 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -46.065 tors. eta vs tors. theta energy: -75.128 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: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -961.382823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.382823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.382823 (E_RNA) where: Base-Base interactions energy: -672.174 where: short stacking energy: -295.697 Base-Backbone interact. energy: 0.015 local terms energy: -289.224017 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -60.495 flat angles C4'-P-C4' energy: -62.352 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -87.283 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: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -872.887488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.887488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.887488 (E_RNA) where: Base-Base interactions energy: -600.077 where: short stacking energy: -258.267 Base-Backbone interact. energy: -1.721 local terms energy: -271.090106 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -64.248 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -75.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -680.488796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.488796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.488796 (E_RNA) where: Base-Base interactions energy: -439.643 where: short stacking energy: -194.083 Base-Backbone interact. energy: 0.880 local terms energy: -241.725866 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -45.932 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: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -613.525579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.525579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.525579 (E_RNA) where: Base-Base interactions energy: -390.082 where: short stacking energy: -188.947 Base-Backbone interact. energy: 0.200 local terms energy: -223.643110 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -43.257 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: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -650.101274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.101274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.101274 (E_RNA) where: Base-Base interactions energy: -435.703 where: short stacking energy: -178.862 Base-Backbone interact. energy: -2.834 local terms energy: -211.563711 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -439.370026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.370026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.370026 (E_RNA) where: Base-Base interactions energy: -246.079 where: short stacking energy: -128.158 Base-Backbone interact. energy: -0.722 local terms energy: -192.568838 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -260.172318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.172318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.172318 (E_RNA) where: Base-Base interactions energy: -101.433 where: short stacking energy: -81.268 Base-Backbone interact. energy: -0.940 local terms energy: -157.799597 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1045.105347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.105347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.105347 (E_RNA) where: Base-Base interactions energy: -746.509 where: short stacking energy: -289.631 Base-Backbone interact. energy: -0.445 local terms energy: -298.151045 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -60.285 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -87.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1018.870610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.870610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.870610 (E_RNA) where: Base-Base interactions energy: -730.085 where: short stacking energy: -289.702 Base-Backbone interact. energy: -1.324 local terms energy: -287.462221 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -84.203 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: 471 Temperature: 1.000000 Total energy: -938.050071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.050071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.050071 (E_RNA) where: Base-Base interactions energy: -664.394 where: short stacking energy: -253.105 Base-Backbone interact. energy: -1.012 local terms energy: -272.643998 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -72.310 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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -983.335685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.335685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.335685 (E_RNA) where: Base-Base interactions energy: -684.868 where: short stacking energy: -288.094 Base-Backbone interact. energy: -2.360 local terms energy: -296.107509 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -63.642 flat angles P-C4'-P energy: -43.828 tors. eta vs tors. theta energy: -88.388 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: 471 Temperature: 1.100000 Total energy: -876.133979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.133979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.133979 (E_RNA) where: Base-Base interactions energy: -595.972 where: short stacking energy: -268.345 Base-Backbone interact. energy: 1.407 local terms energy: -281.569563 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -58.272 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -84.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -695.069152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.069152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.069152 (E_RNA) where: Base-Base interactions energy: -458.881 where: short stacking energy: -183.553 Base-Backbone interact. energy: -1.526 local terms energy: -234.662131 where: bonds (distance) C4'-P energy: -59.195 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -606.092918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.092918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.092918 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -188.112 Base-Backbone interact. energy: -1.381 local terms energy: -203.686068 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -641.181747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.181747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.181747 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -190.105 Base-Backbone interact. energy: -0.019 local terms energy: -222.929149 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -439.195920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.195920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.195920 (E_RNA) where: Base-Base interactions energy: -240.716 where: short stacking energy: -120.736 Base-Backbone interact. energy: -0.848 local terms energy: -197.631991 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -11.004 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: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -289.601190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.601190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.601190 (E_RNA) where: Base-Base interactions energy: -134.239 where: short stacking energy: -70.856 Base-Backbone interact. energy: 0.430 local terms energy: -155.791944 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1032.261797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.261797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.261797 (E_RNA) where: Base-Base interactions energy: -738.684 where: short stacking energy: -290.575 Base-Backbone interact. energy: 0.443 local terms energy: -294.020757 where: bonds (distance) C4'-P energy: -58.711 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -87.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -992.793550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.793550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.793550 (E_RNA) where: Base-Base interactions energy: -706.276 where: short stacking energy: -282.229 Base-Backbone interact. energy: -0.519 local terms energy: -285.999256 where: bonds (distance) C4'-P energy: -58.824 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -79.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -976.703128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.703128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.703128 (E_RNA) where: Base-Base interactions energy: -677.689 where: short stacking energy: -284.910 Base-Backbone interact. energy: 0.770 local terms energy: -299.783856 where: bonds (distance) C4'-P energy: -56.283 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -65.962 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -81.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -911.335635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.335635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.335635 (E_RNA) where: Base-Base interactions energy: -632.031 where: short stacking energy: -251.812 Base-Backbone interact. energy: -1.371 local terms energy: -277.934294 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -58.607 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -64.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -867.311497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.311497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.311497 (E_RNA) where: Base-Base interactions energy: -601.311 where: short stacking energy: -264.741 Base-Backbone interact. energy: -3.469 local terms energy: -262.530828 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -56.033 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -75.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -712.569468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.569468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.569468 (E_RNA) where: Base-Base interactions energy: -484.767 where: short stacking energy: -217.257 Base-Backbone interact. energy: -1.718 local terms energy: -226.084222 where: bonds (distance) C4'-P energy: -59.940 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.715 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: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -680.765194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.765194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.765194 (E_RNA) where: Base-Base interactions energy: -469.476 where: short stacking energy: -198.589 Base-Backbone interact. energy: 1.924 local terms energy: -213.213125 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -594.120173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.120173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.120173 (E_RNA) where: Base-Base interactions energy: -381.229 where: short stacking energy: -180.111 Base-Backbone interact. energy: -0.040 local terms energy: -212.850909 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -37.282 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: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -469.758582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.758582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.758582 (E_RNA) where: Base-Base interactions energy: -284.163 where: short stacking energy: -154.517 Base-Backbone interact. energy: -1.443 local terms energy: -184.153007 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -303.139585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.139585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.139585 (E_RNA) where: Base-Base interactions energy: -135.185 where: short stacking energy: -91.481 Base-Backbone interact. energy: -0.743 local terms energy: -167.211540 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -4.170 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: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1043.225253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.225253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.225253 (E_RNA) where: Base-Base interactions energy: -736.488 where: short stacking energy: -285.085 Base-Backbone interact. energy: -1.062 local terms energy: -305.674258 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -66.058 flat angles P-C4'-P energy: -48.122 tors. eta vs tors. theta energy: -89.679 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: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -996.831851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.831851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.831851 (E_RNA) where: Base-Base interactions energy: -714.301 where: short stacking energy: -286.943 Base-Backbone interact. energy: -1.494 local terms energy: -281.036562 where: bonds (distance) C4'-P energy: -56.688 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -78.667 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: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -975.072768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.072768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.072768 (E_RNA) where: Base-Base interactions energy: -672.789 where: short stacking energy: -280.341 Base-Backbone interact. energy: -1.929 local terms energy: -300.355337 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -83.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -893.830900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.830900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.830900 (E_RNA) where: Base-Base interactions energy: -611.415 where: short stacking energy: -242.821 Base-Backbone interact. energy: -1.795 local terms energy: -280.620257 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -75.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -858.719379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.719379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.719379 (E_RNA) where: Base-Base interactions energy: -613.939 where: short stacking energy: -249.591 Base-Backbone interact. energy: -1.479 local terms energy: -243.301255 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -68.926 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: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -719.151528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.151528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.151528 (E_RNA) where: Base-Base interactions energy: -488.959 where: short stacking energy: -213.140 Base-Backbone interact. energy: -0.880 local terms energy: -229.311772 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -32.784 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: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -667.705487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.705487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.705487 (E_RNA) where: Base-Base interactions energy: -440.170 where: short stacking energy: -197.979 Base-Backbone interact. energy: -2.731 local terms energy: -224.804326 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -43.400 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: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -579.824930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.824930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824930 (E_RNA) where: Base-Base interactions energy: -356.714 where: short stacking energy: -180.039 Base-Backbone interact. energy: -1.900 local terms energy: -221.211423 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -35.165 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: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -424.237167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.237167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.237167 (E_RNA) where: Base-Base interactions energy: -229.795 where: short stacking energy: -115.435 Base-Backbone interact. energy: 0.272 local terms energy: -194.713699 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -329.107354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.107354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.107354 (E_RNA) where: Base-Base interactions energy: -152.548 where: short stacking energy: -96.346 Base-Backbone interact. energy: 0.738 local terms energy: -177.297759 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1033.023006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.023006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.023006 (E_RNA) where: Base-Base interactions energy: -747.271 where: short stacking energy: -289.654 Base-Backbone interact. energy: 1.122 local terms energy: -286.874486 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -79.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1017.991083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.991083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.991083 (E_RNA) where: Base-Base interactions energy: -725.154 where: short stacking energy: -282.759 Base-Backbone interact. energy: -0.822 local terms energy: -292.014944 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -89.119 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: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -973.352040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.352040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.352040 (E_RNA) where: Base-Base interactions energy: -664.854 where: short stacking energy: -285.157 Base-Backbone interact. energy: -0.534 local terms energy: -307.963973 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -59.619 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -87.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -910.921631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.921631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.921631 (E_RNA) where: Base-Base interactions energy: -638.109 where: short stacking energy: -268.054 Base-Backbone interact. energy: 1.540 local terms energy: -274.351773 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -74.882 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: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -867.547062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.547062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.547062 (E_RNA) where: Base-Base interactions energy: -607.204 where: short stacking energy: -257.435 Base-Backbone interact. energy: -1.226 local terms energy: -259.116577 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -82.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -717.160557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.160557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.160557 (E_RNA) where: Base-Base interactions energy: -478.877 where: short stacking energy: -194.677 Base-Backbone interact. energy: 1.985 local terms energy: -240.268586 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -43.269 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: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -652.910920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.910920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.910920 (E_RNA) where: Base-Base interactions energy: -415.279 where: short stacking energy: -166.929 Base-Backbone interact. energy: -1.084 local terms energy: -236.547981 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -582.942991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.942991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.942991 (E_RNA) where: Base-Base interactions energy: -351.337 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.726 local terms energy: -230.880455 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -340.723586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.723586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.723586 (E_RNA) where: Base-Base interactions energy: -163.079 where: short stacking energy: -87.729 Base-Backbone interact. energy: -0.966 local terms energy: -176.677718 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: 5.645 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: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -384.603366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.603366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.603366 (E_RNA) where: Base-Base interactions energy: -219.898 where: short stacking energy: -99.520 Base-Backbone interact. energy: 1.872 local terms energy: -166.577252 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: 2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1026.516006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.516006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.516006 (E_RNA) where: Base-Base interactions energy: -736.767 where: short stacking energy: -291.004 Base-Backbone interact. energy: -2.118 local terms energy: -287.631853 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -65.848 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -74.275 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: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1013.662291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.662291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.662291 (E_RNA) where: Base-Base interactions energy: -713.536 where: short stacking energy: -290.628 Base-Backbone interact. energy: -0.771 local terms energy: -299.355879 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -60.770 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -91.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -964.599082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.599082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.599082 (E_RNA) where: Base-Base interactions energy: -673.340 where: short stacking energy: -292.041 Base-Backbone interact. energy: -0.520 local terms energy: -290.739221 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -81.687 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: 475 Temperature: 1.050000 Total energy: -891.046855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.046855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.046855 (E_RNA) where: Base-Base interactions energy: -607.763 where: short stacking energy: -246.492 Base-Backbone interact. energy: 2.909 local terms energy: -286.192394 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -819.063427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.063427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.063427 (E_RNA) where: Base-Base interactions energy: -566.132 where: short stacking energy: -248.254 Base-Backbone interact. energy: -0.818 local terms energy: -252.113637 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -68.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -716.315063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.315063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.315063 (E_RNA) where: Base-Base interactions energy: -483.270 where: short stacking energy: -204.463 Base-Backbone interact. energy: 1.457 local terms energy: -234.501877 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -42.110 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: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -652.288569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.288569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.288569 (E_RNA) where: Base-Base interactions energy: -402.814 where: short stacking energy: -191.935 Base-Backbone interact. energy: -1.016 local terms energy: -248.458840 where: bonds (distance) C4'-P energy: -55.844 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -602.512186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.512186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.512186 (E_RNA) where: Base-Base interactions energy: -378.161 where: short stacking energy: -189.008 Base-Backbone interact. energy: -0.409 local terms energy: -223.942570 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -44.619 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: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -322.050649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.050649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.050649 (E_RNA) where: Base-Base interactions energy: -149.294 where: short stacking energy: -80.093 Base-Backbone interact. energy: -0.284 local terms energy: -172.473381 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: 5.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -406.582491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.582491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.582491 (E_RNA) where: Base-Base interactions energy: -243.189 where: short stacking energy: -120.144 Base-Backbone interact. energy: -0.569 local terms energy: -162.824290 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1022.423728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.423728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.423728 (E_RNA) where: Base-Base interactions energy: -719.910 where: short stacking energy: -273.033 Base-Backbone interact. energy: -2.458 local terms energy: -300.055969 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -70.467 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -81.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1011.517462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.517462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.517462 (E_RNA) where: Base-Base interactions energy: -705.172 where: short stacking energy: -278.535 Base-Backbone interact. energy: -0.398 local terms energy: -305.947156 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -66.907 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -82.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -946.533741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.533741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.533741 (E_RNA) where: Base-Base interactions energy: -668.294 where: short stacking energy: -284.088 Base-Backbone interact. energy: -0.445 local terms energy: -277.795081 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -81.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -901.014418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.014418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.014418 (E_RNA) where: Base-Base interactions energy: -627.250 where: short stacking energy: -258.697 Base-Backbone interact. energy: -0.029 local terms energy: -273.735149 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -64.647 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: 476 Temperature: 1.100000 Total energy: -835.454784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.454784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.454784 (E_RNA) where: Base-Base interactions energy: -580.592 where: short stacking energy: -253.055 Base-Backbone interact. energy: -0.978 local terms energy: -253.885075 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -67.740 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: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -721.644859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.644859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.644859 (E_RNA) where: Base-Base interactions energy: -480.717 where: short stacking energy: -206.965 Base-Backbone interact. energy: 0.461 local terms energy: -241.388026 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -630.316084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.316084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.316084 (E_RNA) where: Base-Base interactions energy: -416.135 where: short stacking energy: -195.868 Base-Backbone interact. energy: -1.156 local terms energy: -213.025287 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -45.285 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: 476 Temperature: 1.250000 Total energy: -606.905700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.905700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.905700 (E_RNA) where: Base-Base interactions energy: -386.317 where: short stacking energy: -193.165 Base-Backbone interact. energy: 4.103 local terms energy: -224.691492 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -489.552577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.552577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.552577 (E_RNA) where: Base-Base interactions energy: -287.041 where: short stacking energy: -152.469 Base-Backbone interact. energy: -0.555 local terms energy: -201.956576 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -35.108 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: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -319.029047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.029047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.029047 (E_RNA) where: Base-Base interactions energy: -174.886 where: short stacking energy: -104.987 Base-Backbone interact. energy: 1.546 local terms energy: -145.689061 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1027.457282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.457282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.457282 (E_RNA) where: Base-Base interactions energy: -719.881 where: short stacking energy: -289.348 Base-Backbone interact. energy: -0.970 local terms energy: -306.606201 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -66.279 flat angles P-C4'-P energy: -49.165 tors. eta vs tors. theta energy: -81.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1018.347867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.347867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.347867 (E_RNA) where: Base-Base interactions energy: -720.483 where: short stacking energy: -287.484 Base-Backbone interact. energy: -1.359 local terms energy: -296.506244 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -63.786 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -87.119 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: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -976.706746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.706746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.706746 (E_RNA) where: Base-Base interactions energy: -680.364 where: short stacking energy: -290.487 Base-Backbone interact. energy: 0.590 local terms energy: -296.933031 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -44.689 tors. eta vs tors. theta energy: -85.548 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: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -922.229226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.229226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.229226 (E_RNA) where: Base-Base interactions energy: -661.613 where: short stacking energy: -245.726 Base-Backbone interact. energy: -1.368 local terms energy: -259.248717 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -64.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -822.664577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.664577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.664577 (E_RNA) where: Base-Base interactions energy: -551.988 where: short stacking energy: -241.878 Base-Backbone interact. energy: -2.045 local terms energy: -268.630694 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -57.333 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -70.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -723.322468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.322468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.322468 (E_RNA) where: Base-Base interactions energy: -483.258 where: short stacking energy: -213.705 Base-Backbone interact. energy: 0.856 local terms energy: -240.920490 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -652.850687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.850687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.850687 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -200.038 Base-Backbone interact. energy: -0.458 local terms energy: -217.339969 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -35.253 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: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -610.516358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.516358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.516358 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -180.300 Base-Backbone interact. energy: -1.654 local terms energy: -221.909719 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -455.286283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.286283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.286283 (E_RNA) where: Base-Base interactions energy: -260.349 where: short stacking energy: -133.739 Base-Backbone interact. energy: -1.566 local terms energy: -193.371145 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -19.396 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: 477 Temperature: 1.350000 Total energy: -336.623998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.623998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.623998 (E_RNA) where: Base-Base interactions energy: -179.076 where: short stacking energy: -81.911 Base-Backbone interact. energy: 1.274 local terms energy: -158.821767 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: 2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1028.393138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.393138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.393138 (E_RNA) where: Base-Base interactions energy: -736.701 where: short stacking energy: -292.326 Base-Backbone interact. energy: -0.353 local terms energy: -291.339087 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -88.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1008.675034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.675034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.675034 (E_RNA) where: Base-Base interactions energy: -702.003 where: short stacking energy: -282.197 Base-Backbone interact. energy: -0.189 local terms energy: -306.482655 where: bonds (distance) C4'-P energy: -58.448 bonds (distance) P-C4' energy: -68.145 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -85.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -980.517513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.517513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.517513 (E_RNA) where: Base-Base interactions energy: -680.919 where: short stacking energy: -292.212 Base-Backbone interact. energy: -0.638 local terms energy: -298.961248 where: bonds (distance) C4'-P energy: -55.386 bonds (distance) P-C4' energy: -60.109 flat angles C4'-P-C4' energy: -61.672 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -81.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -952.033700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.033700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.033700 (E_RNA) where: Base-Base interactions energy: -664.882 where: short stacking energy: -265.665 Base-Backbone interact. energy: 1.382 local terms energy: -288.534187 where: bonds (distance) C4'-P energy: -57.703 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -81.433 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: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -838.194723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.194723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.194723 (E_RNA) where: Base-Base interactions energy: -578.933 where: short stacking energy: -250.997 Base-Backbone interact. energy: -0.748 local terms energy: -258.513836 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -70.346 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: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -723.291514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.291514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.291514 (E_RNA) where: Base-Base interactions energy: -484.685 where: short stacking energy: -203.143 Base-Backbone interact. energy: 1.798 local terms energy: -240.404979 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -661.463178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.463178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.463178 (E_RNA) where: Base-Base interactions energy: -442.739 where: short stacking energy: -199.462 Base-Backbone interact. energy: -1.104 local terms energy: -217.620643 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -44.984 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: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -592.783632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.783632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.783632 (E_RNA) where: Base-Base interactions energy: -367.021 where: short stacking energy: -173.864 Base-Backbone interact. energy: 0.866 local terms energy: -226.628591 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -479.543682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.543682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.543682 (E_RNA) where: Base-Base interactions energy: -284.583 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.878 local terms energy: -194.082594 where: bonds (distance) C4'-P energy: -57.600 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -33.841 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: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -333.368020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.368020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.368020 (E_RNA) where: Base-Base interactions energy: -166.812 where: short stacking energy: -79.900 Base-Backbone interact. energy: -1.225 local terms energy: -165.331161 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1042.399327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.399327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.399327 (E_RNA) where: Base-Base interactions energy: -732.725 where: short stacking energy: -283.586 Base-Backbone interact. energy: -2.468 local terms energy: -307.206663 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -90.755 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: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1001.922705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.922705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.922705 (E_RNA) where: Base-Base interactions energy: -733.459 where: short stacking energy: -298.623 Base-Backbone interact. energy: -0.433 local terms energy: -268.030192 where: bonds (distance) C4'-P energy: -55.716 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -81.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -967.348376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.348376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.348376 (E_RNA) where: Base-Base interactions energy: -685.325 where: short stacking energy: -287.147 Base-Backbone interact. energy: -1.194 local terms energy: -280.828836 where: bonds (distance) C4'-P energy: -57.626 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -83.739 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: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -935.377863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.377863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.377863 (E_RNA) where: Base-Base interactions energy: -668.214 where: short stacking energy: -268.157 Base-Backbone interact. energy: 1.794 local terms energy: -268.957783 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -76.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -838.605804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.605804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.605804 (E_RNA) where: Base-Base interactions energy: -566.124 where: short stacking energy: -262.456 Base-Backbone interact. energy: -0.156 local terms energy: -272.325830 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -62.096 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -79.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -721.043583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.043583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.043583 (E_RNA) where: Base-Base interactions energy: -489.943 where: short stacking energy: -233.588 Base-Backbone interact. energy: 0.534 local terms energy: -231.635214 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -28.644 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: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -624.299843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.299843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.299843 (E_RNA) where: Base-Base interactions energy: -392.432 where: short stacking energy: -183.227 Base-Backbone interact. energy: 2.026 local terms energy: -233.894008 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -578.179580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.179580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.179580 (E_RNA) where: Base-Base interactions energy: -386.528 where: short stacking energy: -188.393 Base-Backbone interact. energy: 2.841 local terms energy: -194.492264 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -467.607651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.607651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.607651 (E_RNA) where: Base-Base interactions energy: -286.184 where: short stacking energy: -142.621 Base-Backbone interact. energy: 0.753 local terms energy: -182.176976 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -22.204 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: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -301.112761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.112761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.112761 (E_RNA) where: Base-Base interactions energy: -139.909 where: short stacking energy: -86.190 Base-Backbone interact. energy: -1.090 local terms energy: -160.113622 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -9.735 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: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1052.964554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.964554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.964554 (E_RNA) where: Base-Base interactions energy: -737.866 where: short stacking energy: -303.014 Base-Backbone interact. energy: -0.472 local terms energy: -314.626530 where: bonds (distance) C4'-P energy: -62.236 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -96.967 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: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1008.840485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.840485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.840485 (E_RNA) where: Base-Base interactions energy: -743.301 where: short stacking energy: -284.143 Base-Backbone interact. energy: 1.283 local terms energy: -266.821867 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -75.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -959.028593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.028593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.028593 (E_RNA) where: Base-Base interactions energy: -673.954 where: short stacking energy: -276.650 Base-Backbone interact. energy: -0.770 local terms energy: -284.304775 where: bonds (distance) C4'-P energy: -55.281 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -61.988 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -78.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -974.794086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.794086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.794086 (E_RNA) where: Base-Base interactions energy: -675.719 where: short stacking energy: -284.495 Base-Backbone interact. energy: -0.274 local terms energy: -298.801322 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -87.988 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: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -854.595861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.595861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.595861 (E_RNA) where: Base-Base interactions energy: -587.274 where: short stacking energy: -250.889 Base-Backbone interact. energy: -0.631 local terms energy: -266.691312 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -74.686 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: 480 Temperature: 1.150000 Total energy: -704.980783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.980783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.980783 (E_RNA) where: Base-Base interactions energy: -445.641 where: short stacking energy: -211.062 Base-Backbone interact. energy: -2.377 local terms energy: -256.962076 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -60.565 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: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -601.063978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.063978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063978 (E_RNA) where: Base-Base interactions energy: -384.610 where: short stacking energy: -188.729 Base-Backbone interact. energy: 0.359 local terms energy: -216.813279 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -532.062578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.062578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.062578 (E_RNA) where: Base-Base interactions energy: -330.061 where: short stacking energy: -157.420 Base-Backbone interact. energy: -1.549 local terms energy: -200.452530 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -435.692805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.692805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.692805 (E_RNA) where: Base-Base interactions energy: -260.940 where: short stacking energy: -136.149 Base-Backbone interact. energy: 0.032 local terms energy: -174.785590 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -304.178981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.178981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.178981 (E_RNA) where: Base-Base interactions energy: -143.877 where: short stacking energy: -79.008 Base-Backbone interact. energy: 0.153 local terms energy: -160.455809 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1054.102986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.102986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.102986 (E_RNA) where: Base-Base interactions energy: -741.766 where: short stacking energy: -303.370 Base-Backbone interact. energy: -0.876 local terms energy: -311.460573 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -65.415 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -90.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1015.280829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.280829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.280829 (E_RNA) where: Base-Base interactions energy: -729.099 where: short stacking energy: -282.567 Base-Backbone interact. energy: -1.290 local terms energy: -284.891911 where: bonds (distance) C4'-P energy: -57.288 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -80.532 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: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -940.970431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.970431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.970431 (E_RNA) where: Base-Base interactions energy: -650.782 where: short stacking energy: -278.965 Base-Backbone interact. energy: -1.215 local terms energy: -288.973569 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -83.570 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: 481 Temperature: 1.050000 Total energy: -937.165285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.165285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.165285 (E_RNA) where: Base-Base interactions energy: -664.080 where: short stacking energy: -287.032 Base-Backbone interact. energy: 1.025 local terms energy: -274.109906 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -63.674 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -82.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -848.142845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.142845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.142845 (E_RNA) where: Base-Base interactions energy: -573.935 where: short stacking energy: -263.050 Base-Backbone interact. energy: -0.641 local terms energy: -273.566034 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -70.152 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: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -711.895261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.895261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.895261 (E_RNA) where: Base-Base interactions energy: -470.196 where: short stacking energy: -214.824 Base-Backbone interact. energy: -0.114 local terms energy: -241.585444 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -49.281 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: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -627.181243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.181243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.181243 (E_RNA) where: Base-Base interactions energy: -392.473 where: short stacking energy: -203.433 Base-Backbone interact. energy: -1.763 local terms energy: -232.945380 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -527.754633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.754633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.754633 (E_RNA) where: Base-Base interactions energy: -339.274 where: short stacking energy: -162.020 Base-Backbone interact. energy: -1.261 local terms energy: -187.219193 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -398.308883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.308883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.308883 (E_RNA) where: Base-Base interactions energy: -230.763 where: short stacking energy: -134.526 Base-Backbone interact. energy: -0.536 local terms energy: -167.009811 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -303.707454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.707454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.707454 (E_RNA) where: Base-Base interactions energy: -135.395 where: short stacking energy: -86.306 Base-Backbone interact. energy: -1.609 local terms energy: -166.702498 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -11.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1044.046330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.046330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.046330 (E_RNA) where: Base-Base interactions energy: -735.007 where: short stacking energy: -291.862 Base-Backbone interact. energy: -0.532 local terms energy: -308.507560 where: bonds (distance) C4'-P energy: -57.000 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -71.530 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -88.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1006.771763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.771763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.771763 (E_RNA) where: Base-Base interactions energy: -723.385 where: short stacking energy: -294.456 Base-Backbone interact. energy: -0.790 local terms energy: -282.596728 where: bonds (distance) C4'-P energy: -55.680 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -82.419 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: 482 Temperature: 1.000000 Total energy: -961.892039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.892039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.892039 (E_RNA) where: Base-Base interactions energy: -660.703 where: short stacking energy: -281.775 Base-Backbone interact. energy: -0.820 local terms energy: -300.368441 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -91.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -940.830168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.830168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.830168 (E_RNA) where: Base-Base interactions energy: -674.826 where: short stacking energy: -273.895 Base-Backbone interact. energy: -0.221 local terms energy: -265.783138 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -86.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -829.248273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.248273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.248273 (E_RNA) where: Base-Base interactions energy: -588.607 where: short stacking energy: -259.907 Base-Backbone interact. energy: 1.117 local terms energy: -241.758409 where: bonds (distance) C4'-P energy: -56.560 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -59.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -741.382897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.382897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.382897 (E_RNA) where: Base-Base interactions energy: -486.857 where: short stacking energy: -219.258 Base-Backbone interact. energy: -0.325 local terms energy: -254.200041 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -54.883 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: 482 Temperature: 1.200000 Total energy: -599.740680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.740680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.740680 (E_RNA) where: Base-Base interactions energy: -360.817 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.394 local terms energy: -238.530066 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -47.221 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: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -567.506170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.506170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.506170 (E_RNA) where: Base-Base interactions energy: -348.653 where: short stacking energy: -167.294 Base-Backbone interact. energy: -2.108 local terms energy: -216.744932 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -38.575 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: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -407.495285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.495285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.495285 (E_RNA) where: Base-Base interactions energy: -221.155 where: short stacking energy: -119.283 Base-Backbone interact. energy: 0.062 local terms energy: -186.402417 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -311.799281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.799281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.799281 (E_RNA) where: Base-Base interactions energy: -168.565 where: short stacking energy: -100.594 Base-Backbone interact. energy: -0.761 local terms energy: -142.473640 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: 2.221 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: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1031.514054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.514054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.514054 (E_RNA) where: Base-Base interactions energy: -736.729 where: short stacking energy: -300.339 Base-Backbone interact. energy: -0.403 local terms energy: -294.381673 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -66.260 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -87.211 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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1015.981880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.981880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.981880 (E_RNA) where: Base-Base interactions energy: -728.954 where: short stacking energy: -291.342 Base-Backbone interact. energy: -1.121 local terms energy: -285.906810 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -46.357 tors. eta vs tors. theta energy: -88.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -975.177810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.177810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.177810 (E_RNA) where: Base-Base interactions energy: -690.726 where: short stacking energy: -295.643 Base-Backbone interact. energy: -1.481 local terms energy: -282.970877 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -89.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -941.324238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.324238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.324238 (E_RNA) where: Base-Base interactions energy: -661.295 where: short stacking energy: -274.396 Base-Backbone interact. energy: -0.284 local terms energy: -279.744913 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -58.474 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -75.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -817.049804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.049804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.049804 (E_RNA) where: Base-Base interactions energy: -549.642 where: short stacking energy: -237.240 Base-Backbone interact. energy: 0.073 local terms energy: -267.480395 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -60.797 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -72.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -588.692898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.692898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.692898 (E_RNA) where: Base-Base interactions energy: -364.930 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.490 local terms energy: -223.272791 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -712.814240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.814240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.814240 (E_RNA) where: Base-Base interactions energy: -468.238 where: short stacking energy: -219.998 Base-Backbone interact. energy: 0.687 local terms energy: -245.263048 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -58.708 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: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -631.373727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.373727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.373727 (E_RNA) where: Base-Base interactions energy: -414.321 where: short stacking energy: -185.729 Base-Backbone interact. energy: 0.388 local terms energy: -217.441272 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -37.889 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: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -433.280827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.280827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.280827 (E_RNA) where: Base-Base interactions energy: -236.024 where: short stacking energy: -127.140 Base-Backbone interact. energy: -1.664 local terms energy: -195.592536 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -15.550 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: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -328.359194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.359194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.359194 (E_RNA) where: Base-Base interactions energy: -138.222 where: short stacking energy: -67.839 Base-Backbone interact. energy: -1.353 local terms energy: -188.784959 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -30.319 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: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1042.382202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.382202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.382202 (E_RNA) where: Base-Base interactions energy: -727.562 where: short stacking energy: -289.260 Base-Backbone interact. energy: -1.430 local terms energy: -313.390405 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -65.373 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -89.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1003.145846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.145846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.145846 (E_RNA) where: Base-Base interactions energy: -701.874 where: short stacking energy: -288.314 Base-Backbone interact. energy: -2.033 local terms energy: -299.239297 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -88.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -969.450887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.450887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.450887 (E_RNA) where: Base-Base interactions energy: -676.298 where: short stacking energy: -282.250 Base-Backbone interact. energy: -0.549 local terms energy: -292.603684 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -84.856 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: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -932.554373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.554373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.554373 (E_RNA) where: Base-Base interactions energy: -648.647 where: short stacking energy: -258.135 Base-Backbone interact. energy: -1.582 local terms energy: -282.325244 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -59.091 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -78.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -860.286951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.286951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.286951 (E_RNA) where: Base-Base interactions energy: -590.067 where: short stacking energy: -253.242 Base-Backbone interact. energy: -1.010 local terms energy: -269.209841 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -76.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -629.252868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.252868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.252868 (E_RNA) where: Base-Base interactions energy: -399.972 where: short stacking energy: -183.687 Base-Backbone interact. energy: -1.463 local terms energy: -227.817293 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -64.308 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -684.330536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.330536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.330536 (E_RNA) where: Base-Base interactions energy: -446.780 where: short stacking energy: -192.523 Base-Backbone interact. energy: -1.409 local terms energy: -236.141162 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -47.536 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -609.519097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.519097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.519097 (E_RNA) where: Base-Base interactions energy: -407.304 where: short stacking energy: -174.352 Base-Backbone interact. energy: 2.481 local terms energy: -204.696089 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -57.932 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -313.970657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.970657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.970657 (E_RNA) where: Base-Base interactions energy: -157.222 where: short stacking energy: -104.286 Base-Backbone interact. energy: 3.418 local terms energy: -160.166419 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -375.830259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.830259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.830259 (E_RNA) where: Base-Base interactions energy: -214.962 where: short stacking energy: -112.005 Base-Backbone interact. energy: 2.410 local terms energy: -163.278317 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1032.094891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.094891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.094891 (E_RNA) where: Base-Base interactions energy: -721.206 where: short stacking energy: -287.198 Base-Backbone interact. energy: -0.607 local terms energy: -310.281778 where: bonds (distance) C4'-P energy: -56.871 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -67.701 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -89.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1015.564775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.564775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.564775 (E_RNA) where: Base-Base interactions energy: -715.997 where: short stacking energy: -290.750 Base-Backbone interact. energy: -2.101 local terms energy: -297.466525 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -64.022 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -86.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -983.309683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.309683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.309683 (E_RNA) where: Base-Base interactions energy: -689.607 where: short stacking energy: -288.081 Base-Backbone interact. energy: -0.110 local terms energy: -293.592931 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -46.988 tors. eta vs tors. theta energy: -80.239 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: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -924.770506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.770506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.770506 (E_RNA) where: Base-Base interactions energy: -642.368 where: short stacking energy: -265.429 Base-Backbone interact. energy: -1.877 local terms energy: -280.525553 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -60.465 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -77.824 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: 485 Temperature: 1.100000 Total energy: -872.957652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.957652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.957652 (E_RNA) where: Base-Base interactions energy: -591.559 where: short stacking energy: -267.140 Base-Backbone interact. energy: -0.597 local terms energy: -280.801516 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -80.916 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: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -685.244786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.244786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.244786 (E_RNA) where: Base-Base interactions energy: -453.157 where: short stacking energy: -194.998 Base-Backbone interact. energy: -1.031 local terms energy: -231.056864 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -59.667 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -624.765610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.765610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.765610 (E_RNA) where: Base-Base interactions energy: -401.031 where: short stacking energy: -178.799 Base-Backbone interact. energy: 5.964 local terms energy: -229.698470 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -44.987 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: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -529.555276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.555276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.555276 (E_RNA) where: Base-Base interactions energy: -330.313 where: short stacking energy: -160.092 Base-Backbone interact. energy: 0.187 local terms energy: -199.429106 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -311.199937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.199937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.199937 (E_RNA) where: Base-Base interactions energy: -169.491 where: short stacking energy: -92.103 Base-Backbone interact. energy: 4.928 local terms energy: -146.637256 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: 6.651 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: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -377.901589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.901589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.901589 (E_RNA) where: Base-Base interactions energy: -199.546 where: short stacking energy: -103.005 Base-Backbone interact. energy: -0.949 local terms energy: -177.406389 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -20.617 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: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1027.363556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.363556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.363556 (E_RNA) where: Base-Base interactions energy: -736.943 where: short stacking energy: -304.803 Base-Backbone interact. energy: -0.339 local terms energy: -290.081723 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -90.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1008.680765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.680765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.680765 (E_RNA) where: Base-Base interactions energy: -706.871 where: short stacking energy: -295.245 Base-Backbone interact. energy: -0.517 local terms energy: -301.292813 where: bonds (distance) C4'-P energy: -59.184 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -69.479 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -86.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -971.568090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.568090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.568090 (E_RNA) where: Base-Base interactions energy: -682.871 where: short stacking energy: -291.963 Base-Backbone interact. energy: 0.017 local terms energy: -288.714491 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -67.300 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -83.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -934.732227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.732227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.732227 (E_RNA) where: Base-Base interactions energy: -643.569 where: short stacking energy: -265.287 Base-Backbone interact. energy: -1.879 local terms energy: -289.285086 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -60.786 flat angles C4'-P-C4' energy: -65.149 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -77.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -848.321008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.321008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.321008 (E_RNA) where: Base-Base interactions energy: -584.460 where: short stacking energy: -245.719 Base-Backbone interact. energy: -0.885 local terms energy: -262.975650 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -69.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -659.331352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.331352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.331352 (E_RNA) where: Base-Base interactions energy: -432.595 where: short stacking energy: -200.299 Base-Backbone interact. energy: -0.353 local terms energy: -226.383768 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -642.972234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.972234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.972234 (E_RNA) where: Base-Base interactions energy: -422.611 where: short stacking energy: -186.553 Base-Backbone interact. energy: -0.119 local terms energy: -220.242090 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -58.573 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -22.022 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: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -561.007009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.007009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.007009 (E_RNA) where: Base-Base interactions energy: -356.641 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.856 local terms energy: -203.509445 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -424.353002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.353002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.353002 (E_RNA) where: Base-Base interactions energy: -240.378 where: short stacking energy: -135.119 Base-Backbone interact. energy: 1.707 local terms energy: -185.681762 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -291.691935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.691935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.691935 (E_RNA) where: Base-Base interactions energy: -149.214 where: short stacking energy: -84.200 Base-Backbone interact. energy: -1.007 local terms energy: -141.471091 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: 3.573 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: 487 Temperature: 0.900000 Total energy: -1051.886581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.886581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.886581 (E_RNA) where: Base-Base interactions energy: -734.932 where: short stacking energy: -296.423 Base-Backbone interact. energy: -0.655 local terms energy: -316.299471 where: bonds (distance) C4'-P energy: -61.871 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -59.151 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -93.316 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: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1012.499188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.499188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.499188 (E_RNA) where: Base-Base interactions energy: -708.953 where: short stacking energy: -273.023 Base-Backbone interact. energy: -0.449 local terms energy: -303.097419 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -58.706 flat angles C4'-P-C4' energy: -58.651 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -85.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -964.787786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.787786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.787786 (E_RNA) where: Base-Base interactions energy: -664.329 where: short stacking energy: -276.258 Base-Backbone interact. energy: -1.150 local terms energy: -299.309169 where: bonds (distance) C4'-P energy: -55.628 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -63.965 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -86.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -911.699090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.699090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.699090 (E_RNA) where: Base-Base interactions energy: -651.388 where: short stacking energy: -258.317 Base-Backbone interact. energy: -1.328 local terms energy: -258.982950 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -74.948 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: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -837.931795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.931795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.931795 (E_RNA) where: Base-Base interactions energy: -565.035 where: short stacking energy: -246.366 Base-Backbone interact. energy: -0.911 local terms energy: -271.985221 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -687.852428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.852428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.852428 (E_RNA) where: Base-Base interactions energy: -457.718 where: short stacking energy: -222.726 Base-Backbone interact. energy: 1.025 local terms energy: -231.159781 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -58.884 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: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -668.255055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.255055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.255055 (E_RNA) where: Base-Base interactions energy: -458.716 where: short stacking energy: -205.241 Base-Backbone interact. energy: -1.438 local terms energy: -208.101364 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -582.235560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.235560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.235560 (E_RNA) where: Base-Base interactions energy: -365.109 where: short stacking energy: -169.965 Base-Backbone interact. energy: -1.324 local terms energy: -215.802859 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -43.539 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: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -439.202139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.202139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.202139 (E_RNA) where: Base-Base interactions energy: -248.058 where: short stacking energy: -122.727 Base-Backbone interact. energy: -0.800 local terms energy: -190.344532 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -295.520139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.520139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.520139 (E_RNA) where: Base-Base interactions energy: -150.564 where: short stacking energy: -65.780 Base-Backbone interact. energy: -2.615 local terms energy: -142.341280 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: 8.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1043.406840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.406840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.406840 (E_RNA) where: Base-Base interactions energy: -746.000 where: short stacking energy: -309.855 Base-Backbone interact. energy: -0.887 local terms energy: -296.519272 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -97.663 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: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1020.758592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.758592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.758592 (E_RNA) where: Base-Base interactions energy: -720.734 where: short stacking energy: -294.270 Base-Backbone interact. energy: -1.412 local terms energy: -298.612902 where: bonds (distance) C4'-P energy: -55.499 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -41.270 tors. eta vs tors. theta energy: -88.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -972.553608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.553608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.553608 (E_RNA) where: Base-Base interactions energy: -681.130 where: short stacking energy: -290.196 Base-Backbone interact. energy: -1.801 local terms energy: -289.622638 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -80.582 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: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -938.446543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.446543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.446543 (E_RNA) where: Base-Base interactions energy: -647.583 where: short stacking energy: -255.714 Base-Backbone interact. energy: -0.012 local terms energy: -290.851988 where: bonds (distance) C4'-P energy: -61.390 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -43.345 tors. eta vs tors. theta energy: -80.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -878.708725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.708725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.708725 (E_RNA) where: Base-Base interactions energy: -609.417 where: short stacking energy: -255.692 Base-Backbone interact. energy: -0.874 local terms energy: -268.417982 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -71.643 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: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -672.079765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.079765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.079765 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -213.255 Base-Backbone interact. energy: -0.813 local terms energy: -238.038025 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -58.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -666.286448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.286448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.286448 (E_RNA) where: Base-Base interactions energy: -450.820 where: short stacking energy: -195.612 Base-Backbone interact. energy: -1.617 local terms energy: -213.849665 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -581.887356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.887356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.887356 (E_RNA) where: Base-Base interactions energy: -351.036 where: short stacking energy: -177.452 Base-Backbone interact. energy: -1.219 local terms energy: -229.633126 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -56.660 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -412.792838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.792838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.792838 (E_RNA) where: Base-Base interactions energy: -246.205 where: short stacking energy: -146.664 Base-Backbone interact. energy: 1.412 local terms energy: -167.999132 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -317.803368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.803368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.803368 (E_RNA) where: Base-Base interactions energy: -141.122 where: short stacking energy: -85.703 Base-Backbone interact. energy: -0.722 local terms energy: -175.959178 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -59.092 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: 6.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1031.721835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.721835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.721835 (E_RNA) where: Base-Base interactions energy: -729.932 where: short stacking energy: -285.578 Base-Backbone interact. energy: -1.077 local terms energy: -300.712849 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -60.838 flat angles C4'-P-C4' energy: -60.662 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -91.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1014.477974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.477974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.477974 (E_RNA) where: Base-Base interactions energy: -692.416 where: short stacking energy: -281.435 Base-Backbone interact. energy: 0.912 local terms energy: -322.974084 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -69.208 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -89.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1017.884173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.884173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.884173 (E_RNA) where: Base-Base interactions energy: -714.225 where: short stacking energy: -285.966 Base-Backbone interact. energy: -1.933 local terms energy: -301.726653 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -60.616 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -86.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -937.766810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.766810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.766810 (E_RNA) where: Base-Base interactions energy: -657.929 where: short stacking energy: -269.546 Base-Backbone interact. energy: -1.851 local terms energy: -277.987034 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -62.510 flat angles P-C4'-P energy: -45.252 tors. eta vs tors. theta energy: -79.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -830.993636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.993636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.993636 (E_RNA) where: Base-Base interactions energy: -556.274 where: short stacking energy: -260.239 Base-Backbone interact. energy: 0.238 local terms energy: -274.958072 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -62.313 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -71.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -679.969093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.969093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.969093 (E_RNA) where: Base-Base interactions energy: -453.915 where: short stacking energy: -215.705 Base-Backbone interact. energy: -1.819 local terms energy: -224.234801 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -624.823986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.823986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.823986 (E_RNA) where: Base-Base interactions energy: -407.120 where: short stacking energy: -180.554 Base-Backbone interact. energy: -1.051 local terms energy: -216.652608 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -57.503 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -573.470246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.470246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.470246 (E_RNA) where: Base-Base interactions energy: -365.575 where: short stacking energy: -190.042 Base-Backbone interact. energy: 1.059 local terms energy: -208.955086 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -21.994 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: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -395.527121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.527121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.527121 (E_RNA) where: Base-Base interactions energy: -217.334 where: short stacking energy: -121.667 Base-Backbone interact. energy: -0.245 local terms energy: -177.948612 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -313.945626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.945626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.945626 (E_RNA) where: Base-Base interactions energy: -146.365 where: short stacking energy: -92.103 Base-Backbone interact. energy: 1.922 local terms energy: -169.502247 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1038.965549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.965549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.965549 (E_RNA) where: Base-Base interactions energy: -736.977 where: short stacking energy: -287.735 Base-Backbone interact. energy: -1.054 local terms energy: -300.934565 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -47.784 tors. eta vs tors. theta energy: -86.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1004.609075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.609075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.609075 (E_RNA) where: Base-Base interactions energy: -689.105 where: short stacking energy: -299.058 Base-Backbone interact. energy: -1.223 local terms energy: -314.281187 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -57.405 flat angles C4'-P-C4' energy: -63.162 flat angles P-C4'-P energy: -48.704 tors. eta vs tors. theta energy: -87.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1006.838426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.838426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.838426 (E_RNA) where: Base-Base interactions energy: -718.403 where: short stacking energy: -281.157 Base-Backbone interact. energy: -0.674 local terms energy: -287.761473 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -60.081 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -83.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -972.213328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.213328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.213328 (E_RNA) where: Base-Base interactions energy: -685.762 where: short stacking energy: -284.060 Base-Backbone interact. energy: 1.534 local terms energy: -287.985890 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -48.274 tors. eta vs tors. theta energy: -83.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -824.021124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.021124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.021124 (E_RNA) where: Base-Base interactions energy: -570.278 where: short stacking energy: -241.804 Base-Backbone interact. energy: -0.778 local terms energy: -252.965545 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -61.197 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: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -717.845393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.845393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.845393 (E_RNA) where: Base-Base interactions energy: -484.087 where: short stacking energy: -208.352 Base-Backbone interact. energy: -1.468 local terms energy: -232.290498 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -24.137 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: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -621.059250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.059250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.059250 (E_RNA) where: Base-Base interactions energy: -402.558 where: short stacking energy: -198.306 Base-Backbone interact. energy: -0.401 local terms energy: -218.100170 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -543.697163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.697163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.697163 (E_RNA) where: Base-Base interactions energy: -337.148 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.390 local terms energy: -206.158270 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -391.407482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.407482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.407482 (E_RNA) where: Base-Base interactions energy: -207.514 where: short stacking energy: -114.102 Base-Backbone interact. energy: 1.420 local terms energy: -185.313042 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -11.690 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: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -304.872427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.872427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.872427 (E_RNA) where: Base-Base interactions energy: -137.200 where: short stacking energy: -91.537 Base-Backbone interact. energy: -0.263 local terms energy: -167.408838 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1033.621734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.621734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.621734 (E_RNA) where: Base-Base interactions energy: -737.640 where: short stacking energy: -284.347 Base-Backbone interact. energy: 0.664 local terms energy: -296.645723 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -43.967 tors. eta vs tors. theta energy: -89.287 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: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1005.007957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.007957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.007957 (E_RNA) where: Base-Base interactions energy: -706.775 where: short stacking energy: -291.329 Base-Backbone interact. energy: -0.830 local terms energy: -297.403786 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -64.817 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -89.513 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: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -984.349426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.349426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.349426 (E_RNA) where: Base-Base interactions energy: -691.727 where: short stacking energy: -296.982 Base-Backbone interact. energy: 0.053 local terms energy: -292.675127 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -90.433 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: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -958.647126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.647126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.647126 (E_RNA) where: Base-Base interactions energy: -686.674 where: short stacking energy: -279.183 Base-Backbone interact. energy: 4.198 local terms energy: -276.171804 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -79.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -837.517612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.517612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.517612 (E_RNA) where: Base-Base interactions energy: -575.310 where: short stacking energy: -243.423 Base-Backbone interact. energy: 0.084 local terms energy: -262.292056 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -64.916 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: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -735.700494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.700494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.700494 (E_RNA) where: Base-Base interactions energy: -487.195 where: short stacking energy: -194.593 Base-Backbone interact. energy: -2.070 local terms energy: -246.435025 where: bonds (distance) C4'-P energy: -61.016 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -46.423 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: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -629.405355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.405355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.405355 (E_RNA) where: Base-Base interactions energy: -409.251 where: short stacking energy: -186.500 Base-Backbone interact. energy: -1.103 local terms energy: -219.051869 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -573.673771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.673771 (E_RNA) where: Base-Base interactions energy: -359.977 where: short stacking energy: -151.667 Base-Backbone interact. energy: -0.980 local terms energy: -212.717544 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -33.452 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: 491 Temperature: 1.300000 Total energy: -378.859562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.859562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.859562 (E_RNA) where: Base-Base interactions energy: -207.441 where: short stacking energy: -113.460 Base-Backbone interact. energy: 2.940 local terms energy: -174.359358 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -325.363588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.363588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.363588 (E_RNA) where: Base-Base interactions energy: -161.902 where: short stacking energy: -99.581 Base-Backbone interact. energy: -1.194 local terms energy: -162.267388 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -1.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1033.274292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.274292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.274292 (E_RNA) where: Base-Base interactions energy: -736.640 where: short stacking energy: -293.342 Base-Backbone interact. energy: -2.031 local terms energy: -294.603610 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -58.474 flat angles C4'-P-C4' energy: -62.352 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -90.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1015.477325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.477325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.477325 (E_RNA) where: Base-Base interactions energy: -729.144 where: short stacking energy: -276.898 Base-Backbone interact. energy: -0.130 local terms energy: -286.202816 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -81.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -999.470715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.470715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.470715 (E_RNA) where: Base-Base interactions energy: -719.001 where: short stacking energy: -301.771 Base-Backbone interact. energy: 3.761 local terms energy: -284.229950 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -84.300 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: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -952.246971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.246971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.246971 (E_RNA) where: Base-Base interactions energy: -660.033 where: short stacking energy: -282.113 Base-Backbone interact. energy: 0.923 local terms energy: -293.136792 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -81.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -857.832233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.832233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.832233 (E_RNA) where: Base-Base interactions energy: -581.921 where: short stacking energy: -236.858 Base-Backbone interact. energy: -2.170 local terms energy: -273.740912 where: bonds (distance) C4'-P energy: -58.923 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -724.420279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.420279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.420279 (E_RNA) where: Base-Base interactions energy: -483.545 where: short stacking energy: -204.540 Base-Backbone interact. energy: 0.360 local terms energy: -241.235355 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -53.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -609.190710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.190710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.190710 (E_RNA) where: Base-Base interactions energy: -389.560 where: short stacking energy: -152.909 Base-Backbone interact. energy: 2.100 local terms energy: -221.730157 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -553.199121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.199121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.199121 (E_RNA) where: Base-Base interactions energy: -352.437 where: short stacking energy: -168.290 Base-Backbone interact. energy: -1.587 local terms energy: -199.174793 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -356.550951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.550951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.550951 (E_RNA) where: Base-Base interactions energy: -189.328 where: short stacking energy: -90.068 Base-Backbone interact. energy: -0.908 local terms energy: -166.314595 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: 0.439 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: 492 Temperature: 1.350000 Total energy: -325.517240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.517240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.517240 (E_RNA) where: Base-Base interactions energy: -156.074 where: short stacking energy: -80.799 Base-Backbone interact. energy: -0.738 local terms energy: -168.705501 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: 7.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1054.742479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.742479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.742479 (E_RNA) where: Base-Base interactions energy: -747.702 where: short stacking energy: -312.072 Base-Backbone interact. energy: 0.076 local terms energy: -307.116171 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -64.381 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -94.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1012.415016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.415016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.415016 (E_RNA) where: Base-Base interactions energy: -716.220 where: short stacking energy: -288.380 Base-Backbone interact. energy: 0.979 local terms energy: -297.174581 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -62.962 flat angles P-C4'-P energy: -47.516 tors. eta vs tors. theta energy: -80.052 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: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1002.021104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.021104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.021104 (E_RNA) where: Base-Base interactions energy: -702.617 where: short stacking energy: -286.232 Base-Backbone interact. energy: -1.512 local terms energy: -297.892759 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -63.950 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -80.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -937.970261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.970261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.970261 (E_RNA) where: Base-Base interactions energy: -677.830 where: short stacking energy: -286.606 Base-Backbone interact. energy: 1.425 local terms energy: -261.565267 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -79.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -846.073146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.073146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.073146 (E_RNA) where: Base-Base interactions energy: -568.015 where: short stacking energy: -263.609 Base-Backbone interact. energy: -0.273 local terms energy: -277.784858 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -61.059 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -69.664 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: 493 Temperature: 1.150000 Total energy: -728.960284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.960284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.960284 (E_RNA) where: Base-Base interactions energy: -490.608 where: short stacking energy: -194.054 Base-Backbone interact. energy: 0.091 local terms energy: -238.443077 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -56.906 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: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -608.220043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.220043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.220043 (E_RNA) where: Base-Base interactions energy: -374.536 where: short stacking energy: -190.805 Base-Backbone interact. energy: -0.535 local terms energy: -233.149742 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -47.612 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: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -558.960119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.960119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.960119 (E_RNA) where: Base-Base interactions energy: -324.238 where: short stacking energy: -151.552 Base-Backbone interact. energy: 0.112 local terms energy: -234.833914 where: bonds (distance) C4'-P energy: -58.065 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -404.521182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.521182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.521182 (E_RNA) where: Base-Base interactions energy: -212.232 where: short stacking energy: -112.804 Base-Backbone interact. energy: -2.650 local terms energy: -189.640016 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -300.120485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.120485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.120485 (E_RNA) where: Base-Base interactions energy: -147.121 where: short stacking energy: -107.063 Base-Backbone interact. energy: 1.749 local terms energy: -154.749109 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -59.852 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: 3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1049.098872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.098872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.098872 (E_RNA) where: Base-Base interactions energy: -737.132 where: short stacking energy: -306.798 Base-Backbone interact. energy: -1.430 local terms energy: -310.536777 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -65.891 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -87.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1027.203130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.203130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.203130 (E_RNA) where: Base-Base interactions energy: -720.065 where: short stacking energy: -297.840 Base-Backbone interact. energy: 2.850 local terms energy: -309.987462 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -66.097 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -90.086 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: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -991.088407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.088407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.088407 (E_RNA) where: Base-Base interactions energy: -696.843 where: short stacking energy: -284.109 Base-Backbone interact. energy: -1.079 local terms energy: -293.166457 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -62.899 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -86.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -954.722050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.722050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.722050 (E_RNA) where: Base-Base interactions energy: -674.569 where: short stacking energy: -287.976 Base-Backbone interact. energy: -0.961 local terms energy: -279.191448 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -82.801 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: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -815.557866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.557866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.557866 (E_RNA) where: Base-Base interactions energy: -567.055 where: short stacking energy: -251.738 Base-Backbone interact. energy: -1.523 local terms energy: -246.979728 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -65.357 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: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -731.604697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.604697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.604697 (E_RNA) where: Base-Base interactions energy: -490.973 where: short stacking energy: -224.335 Base-Backbone interact. energy: -0.163 local terms energy: -240.468694 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -32.538 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: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -607.988455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.988455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.988455 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -203.669 Base-Backbone interact. energy: 0.523 local terms energy: -206.920774 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -559.394351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.394351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.394351 (E_RNA) where: Base-Base interactions energy: -337.783 where: short stacking energy: -162.342 Base-Backbone interact. energy: -1.651 local terms energy: -219.960701 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -417.390840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.390840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.390840 (E_RNA) where: Base-Base interactions energy: -235.741 where: short stacking energy: -127.835 Base-Backbone interact. energy: -0.965 local terms energy: -180.685369 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -36.037 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: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -293.228847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.228847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.228847 (E_RNA) where: Base-Base interactions energy: -146.416 where: short stacking energy: -88.743 Base-Backbone interact. energy: 2.025 local terms energy: -148.837908 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: 4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1039.129617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.129617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.129617 (E_RNA) where: Base-Base interactions energy: -744.435 where: short stacking energy: -290.934 Base-Backbone interact. energy: -0.682 local terms energy: -294.012461 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -89.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -992.751250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.751250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.751250 (E_RNA) where: Base-Base interactions energy: -696.370 where: short stacking energy: -285.178 Base-Backbone interact. energy: 2.805 local terms energy: -299.185652 where: bonds (distance) C4'-P energy: -54.837 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -73.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -990.326301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.326301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.326301 (E_RNA) where: Base-Base interactions energy: -700.708 where: short stacking energy: -270.247 Base-Backbone interact. energy: -0.397 local terms energy: -289.221212 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -83.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -951.690778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.690778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.690778 (E_RNA) where: Base-Base interactions energy: -667.754 where: short stacking energy: -274.587 Base-Backbone interact. energy: -1.064 local terms energy: -282.872181 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -58.202 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -80.053 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: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -842.940897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.940897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.940897 (E_RNA) where: Base-Base interactions energy: -580.902 where: short stacking energy: -248.321 Base-Backbone interact. energy: -1.359 local terms energy: -260.680032 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -55.079 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -67.689 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: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -760.433999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.433999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.433999 (E_RNA) where: Base-Base interactions energy: -511.722 where: short stacking energy: -222.764 Base-Backbone interact. energy: -1.739 local terms energy: -246.972810 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -623.369714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.369714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.369714 (E_RNA) where: Base-Base interactions energy: -399.725 where: short stacking energy: -171.516 Base-Backbone interact. energy: 1.599 local terms energy: -225.243762 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -41.910 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: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -545.076785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.076785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.076785 (E_RNA) where: Base-Base interactions energy: -332.231 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.519 local terms energy: -212.326079 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -414.054535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.054535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.054535 (E_RNA) where: Base-Base interactions energy: -237.920 where: short stacking energy: -131.034 Base-Backbone interact. energy: -0.893 local terms energy: -175.241071 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -298.883877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.883877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.883877 (E_RNA) where: Base-Base interactions energy: -131.919 where: short stacking energy: -89.012 Base-Backbone interact. energy: 8.967 local terms energy: -175.931113 where: bonds (distance) C4'-P energy: -54.769 bonds (distance) P-C4' energy: -58.936 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: 2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1045.099608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.099608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.099608 (E_RNA) where: Base-Base interactions energy: -730.970 where: short stacking energy: -311.945 Base-Backbone interact. energy: 1.340 local terms energy: -315.468769 where: bonds (distance) C4'-P energy: -58.454 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -66.211 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -95.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -991.119377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.119377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.119377 (E_RNA) where: Base-Base interactions energy: -698.787 where: short stacking energy: -275.790 Base-Backbone interact. energy: -0.566 local terms energy: -291.766812 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -63.541 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -78.502 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: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -989.103288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.103288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.103288 (E_RNA) where: Base-Base interactions energy: -705.055 where: short stacking energy: -288.108 Base-Backbone interact. energy: 0.306 local terms energy: -284.354809 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -77.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -939.378889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.378889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.378889 (E_RNA) where: Base-Base interactions energy: -650.875 where: short stacking energy: -276.396 Base-Backbone interact. energy: -0.783 local terms energy: -287.721219 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -84.263 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: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -860.913345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.913345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.913345 (E_RNA) where: Base-Base interactions energy: -588.719 where: short stacking energy: -269.932 Base-Backbone interact. energy: -0.844 local terms energy: -271.350016 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -77.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -788.236269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.236269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.236269 (E_RNA) where: Base-Base interactions energy: -552.273 where: short stacking energy: -230.517 Base-Backbone interact. energy: 0.363 local terms energy: -236.326028 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -52.668 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: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -634.302634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.302634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.302634 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -177.384 Base-Backbone interact. energy: -2.362 local terms energy: -210.206582 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -573.203191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.203191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.203191 (E_RNA) where: Base-Base interactions energy: -379.514 where: short stacking energy: -173.721 Base-Backbone interact. energy: -1.910 local terms energy: -191.779669 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -324.400693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.400693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.400693 (E_RNA) where: Base-Base interactions energy: -164.733 where: short stacking energy: -92.825 Base-Backbone interact. energy: 0.196 local terms energy: -159.863988 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: 7.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -388.162481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.162481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.162481 (E_RNA) where: Base-Base interactions energy: -226.242 where: short stacking energy: -118.791 Base-Backbone interact. energy: 1.447 local terms energy: -163.368273 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -19.349 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: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1047.948908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.948908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.948908 (E_RNA) where: Base-Base interactions energy: -751.722 where: short stacking energy: -309.485 Base-Backbone interact. energy: -0.620 local terms energy: -295.606813 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -91.476 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: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1008.934001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.934001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.934001 (E_RNA) where: Base-Base interactions energy: -711.815 where: short stacking energy: -283.234 Base-Backbone interact. energy: 0.320 local terms energy: -297.438853 where: bonds (distance) C4'-P energy: -57.276 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -89.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -978.014330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.014330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.014330 (E_RNA) where: Base-Base interactions energy: -702.128 where: short stacking energy: -271.696 Base-Backbone interact. energy: -0.756 local terms energy: -275.130687 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -78.853 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: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -954.108892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.108892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.108892 (E_RNA) where: Base-Base interactions energy: -677.587 where: short stacking energy: -290.281 Base-Backbone interact. energy: 0.681 local terms energy: -277.202830 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -62.516 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -79.523 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: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -852.811364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.811364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.811364 (E_RNA) where: Base-Base interactions energy: -593.217 where: short stacking energy: -252.949 Base-Backbone interact. energy: -0.893 local terms energy: -258.701773 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -72.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -797.805734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.805734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.805734 (E_RNA) where: Base-Base interactions energy: -558.715 where: short stacking energy: -212.161 Base-Backbone interact. energy: -0.741 local terms energy: -238.349519 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -644.074687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.074687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.074687 (E_RNA) where: Base-Base interactions energy: -407.388 where: short stacking energy: -178.718 Base-Backbone interact. energy: -1.780 local terms energy: -234.906720 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -592.615873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.615873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.615873 (E_RNA) where: Base-Base interactions energy: -383.426 where: short stacking energy: -176.679 Base-Backbone interact. energy: -0.633 local terms energy: -208.556554 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -50.606 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: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -303.102083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.102083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.102083 (E_RNA) where: Base-Base interactions energy: -145.352 where: short stacking energy: -85.849 Base-Backbone interact. energy: -0.386 local terms energy: -157.363683 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -423.904906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.904906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.904906 (E_RNA) where: Base-Base interactions energy: -249.658 where: short stacking energy: -132.259 Base-Backbone interact. energy: -1.496 local terms energy: -172.750282 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1024.829213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.829213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.829213 (E_RNA) where: Base-Base interactions energy: -717.147 where: short stacking energy: -290.054 Base-Backbone interact. energy: -1.313 local terms energy: -306.369099 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -91.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1019.932407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.932407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.932407 (E_RNA) where: Base-Base interactions energy: -719.531 where: short stacking energy: -291.949 Base-Backbone interact. energy: -1.172 local terms energy: -299.228646 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -64.547 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -91.856 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: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -980.594988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.594988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.594988 (E_RNA) where: Base-Base interactions energy: -681.235 where: short stacking energy: -290.210 Base-Backbone interact. energy: -1.918 local terms energy: -297.441816 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -89.363 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: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -963.129758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.129758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.129758 (E_RNA) where: Base-Base interactions energy: -690.536 where: short stacking energy: -272.068 Base-Backbone interact. energy: -1.520 local terms energy: -271.074196 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -73.480 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: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -867.936704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.936704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.936704 (E_RNA) where: Base-Base interactions energy: -591.733 where: short stacking energy: -256.615 Base-Backbone interact. energy: -0.501 local terms energy: -275.702783 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -66.467 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: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -795.464691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.464691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.464691 (E_RNA) where: Base-Base interactions energy: -557.559 where: short stacking energy: -223.068 Base-Backbone interact. energy: -1.685 local terms energy: -236.220827 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -59.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -611.802957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.802957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.802957 (E_RNA) where: Base-Base interactions energy: -389.678 where: short stacking energy: -179.096 Base-Backbone interact. energy: -1.422 local terms energy: -220.702682 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -610.806454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.806454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.806454 (E_RNA) where: Base-Base interactions energy: -389.440 where: short stacking energy: -182.959 Base-Backbone interact. energy: -0.272 local terms energy: -221.094184 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -33.476 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: 498 Temperature: 1.300000 Total energy: -451.580907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.580907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.580907 (E_RNA) where: Base-Base interactions energy: -258.758 where: short stacking energy: -138.641 Base-Backbone interact. energy: 4.953 local terms energy: -197.775902 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -31.121 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: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -307.109998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.109998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.109998 (E_RNA) where: Base-Base interactions energy: -159.825 where: short stacking energy: -90.960 Base-Backbone interact. energy: 0.910 local terms energy: -148.195103 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: 3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1039.056906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.056906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.056906 (E_RNA) where: Base-Base interactions energy: -728.756 where: short stacking energy: -289.024 Base-Backbone interact. energy: -0.459 local terms energy: -309.842277 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -69.696 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -90.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1024.048415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.048415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.048415 (E_RNA) where: Base-Base interactions energy: -728.582 where: short stacking energy: -286.087 Base-Backbone interact. energy: -0.257 local terms energy: -295.209429 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -86.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -984.562002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.562002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.562002 (E_RNA) where: Base-Base interactions energy: -679.404 where: short stacking energy: -291.971 Base-Backbone interact. energy: -2.173 local terms energy: -302.985904 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -90.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -939.187497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.187497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.187497 (E_RNA) where: Base-Base interactions energy: -668.716 where: short stacking energy: -260.757 Base-Backbone interact. energy: 0.466 local terms energy: -270.937405 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -74.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -857.439796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.439796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.439796 (E_RNA) where: Base-Base interactions energy: -592.028 where: short stacking energy: -243.668 Base-Backbone interact. energy: -1.104 local terms energy: -264.307937 where: bonds (distance) C4'-P energy: -59.044 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -67.708 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: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -797.135472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.135472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.135472 (E_RNA) where: Base-Base interactions energy: -540.803 where: short stacking energy: -228.605 Base-Backbone interact. energy: -1.027 local terms energy: -255.304930 where: bonds (distance) C4'-P energy: -56.921 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -61.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -603.146999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.146999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.146999 (E_RNA) where: Base-Base interactions energy: -392.842 where: short stacking energy: -175.247 Base-Backbone interact. energy: -1.516 local terms energy: -208.788989 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -644.060657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.060657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.060657 (E_RNA) where: Base-Base interactions energy: -409.145 where: short stacking energy: -205.856 Base-Backbone interact. energy: -0.916 local terms energy: -234.000300 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -53.214 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: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -461.956228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.956228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.956228 (E_RNA) where: Base-Base interactions energy: -287.555 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.892 local terms energy: -173.508666 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -303.863078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.863078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.863078 (E_RNA) where: Base-Base interactions energy: -158.182 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.806 local terms energy: -144.874600 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1054.712601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.712601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.712601 (E_RNA) where: Base-Base interactions energy: -746.976 where: short stacking energy: -295.173 Base-Backbone interact. energy: -1.102 local terms energy: -306.634880 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -60.861 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -90.301 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: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1004.732245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.732245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.732245 (E_RNA) where: Base-Base interactions energy: -719.558 where: short stacking energy: -291.696 Base-Backbone interact. energy: -0.052 local terms energy: -285.121857 where: bonds (distance) C4'-P energy: -54.101 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -84.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -973.835054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.835054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.835054 (E_RNA) where: Base-Base interactions energy: -691.492 where: short stacking energy: -297.975 Base-Backbone interact. energy: -2.060 local terms energy: -280.282823 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -59.740 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -87.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -916.211158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.211158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.211158 (E_RNA) where: Base-Base interactions energy: -655.013 where: short stacking energy: -251.070 Base-Backbone interact. energy: -0.179 local terms energy: -261.018806 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -72.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -849.753197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.753197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.753197 (E_RNA) where: Base-Base interactions energy: -585.347 where: short stacking energy: -249.882 Base-Backbone interact. energy: -0.604 local terms energy: -263.801570 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -61.330 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -71.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -825.552963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.552963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.552963 (E_RNA) where: Base-Base interactions energy: -576.034 where: short stacking energy: -222.363 Base-Backbone interact. energy: 0.664 local terms energy: -250.183660 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -59.411 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -57.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -668.358384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.358384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.358384 (E_RNA) where: Base-Base interactions energy: -424.207 where: short stacking energy: -175.067 Base-Backbone interact. energy: -2.616 local terms energy: -241.534644 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -59.261 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -610.809687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.809687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.809687 (E_RNA) where: Base-Base interactions energy: -390.487 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.697 local terms energy: -219.625953 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -423.480638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.480638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.480638 (E_RNA) where: Base-Base interactions energy: -247.511 where: short stacking energy: -131.941 Base-Backbone interact. energy: 0.683 local terms energy: -176.652585 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -302.585476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.585476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.585476 (E_RNA) where: Base-Base interactions energy: -126.009 where: short stacking energy: -75.029 Base-Backbone interact. energy: -1.344 local terms energy: -175.232442 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -55.905 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: 2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1042.391316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.391316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.391316 (E_RNA) where: Base-Base interactions energy: -738.721 where: short stacking energy: -297.308 Base-Backbone interact. energy: -1.692 local terms energy: -301.977962 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -66.162 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -94.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1024.471085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.471085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.471085 (E_RNA) where: Base-Base interactions energy: -722.875 where: short stacking energy: -280.320 Base-Backbone interact. energy: 1.303 local terms energy: -302.899933 where: bonds (distance) C4'-P energy: -64.484 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -64.915 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -85.370 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: 501 Temperature: 1.000000 Total energy: -965.972556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.972556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.972556 (E_RNA) where: Base-Base interactions energy: -670.220 where: short stacking energy: -282.939 Base-Backbone interact. energy: -2.073 local terms energy: -293.679965 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -88.134 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: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -933.144325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.144325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.144325 (E_RNA) where: Base-Base interactions energy: -645.589 where: short stacking energy: -266.629 Base-Backbone interact. energy: 0.653 local terms energy: -288.207951 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -62.663 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -71.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -843.947246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.947246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.947246 (E_RNA) where: Base-Base interactions energy: -572.925 where: short stacking energy: -256.513 Base-Backbone interact. energy: -0.268 local terms energy: -270.754091 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -57.512 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -71.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -815.918532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.918532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.918532 (E_RNA) where: Base-Base interactions energy: -565.685 where: short stacking energy: -235.522 Base-Backbone interact. energy: 1.749 local terms energy: -251.982710 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -66.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -637.935476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.935476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.935476 (E_RNA) where: Base-Base interactions energy: -393.320 where: short stacking energy: -186.288 Base-Backbone interact. energy: -0.928 local terms energy: -243.687671 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -636.100221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.100221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.100221 (E_RNA) where: Base-Base interactions energy: -435.252 where: short stacking energy: -200.351 Base-Backbone interact. energy: -1.052 local terms energy: -199.796384 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -48.461 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: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -457.506710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.506710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.506710 (E_RNA) where: Base-Base interactions energy: -277.771 where: short stacking energy: -135.852 Base-Backbone interact. energy: -0.860 local terms energy: -178.875968 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -16.130 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: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -306.091671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.091671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.091671 (E_RNA) where: Base-Base interactions energy: -152.780 where: short stacking energy: -100.641 Base-Backbone interact. energy: 3.578 local terms energy: -156.890015 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 38693068 moves confirmed later: 42222690 all moves confirmed: 80915758 percent of confirmed moves: 10.114470 current total energy: -994.600680 recalc. total energy: -994.600680 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 36447671 moves confirmed later: 39546563 all moves confirmed: 75994234 percent of confirmed moves: 9.499279 current total energy: -929.586932 recalc. total energy: -929.586932 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 44252840 moves confirmed later: 48874376 all moves confirmed: 93127216 percent of confirmed moves: 11.640902 current total energy: -910.540595 recalc. total energy: -910.540595 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 45820914 moves confirmed later: 50952972 all moves confirmed: 96773886 percent of confirmed moves: 12.096736 current total energy: -880.605622 recalc. total energy: -880.605622 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 48917388 moves confirmed later: 54576992 all moves confirmed: 103494380 percent of confirmed moves: 12.936798 current total energy: -760.746671 recalc. total energy: -760.746671 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 64546087 moves confirmed later: 75253846 all moves confirmed: 139799933 percent of confirmed moves: 17.474992 current total energy: -740.048559 recalc. total energy: -740.048559 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 73465744 moves confirmed later: 86872551 all moves confirmed: 160338295 percent of confirmed moves: 20.042287 current total energy: -571.763349 recalc. total energy: -571.763349 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 60761382 moves confirmed later: 70494236 all moves confirmed: 131255618 percent of confirmed moves: 16.406952 current total energy: -480.290104 recalc. total energy: -480.290104 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 85359042 moves confirmed later: 102362145 all moves confirmed: 187721187 percent of confirmed moves: 23.465148 current total energy: -391.775623 recalc. total energy: -391.775623 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 87593678 moves confirmed later: 105076035 all moves confirmed: 192669713 percent of confirmed moves: 24.083714 current total energy: -199.108809 recalc. total energy: -199.108809 out arg RESULTS//1/502-1ae00bfc_01 Time of doing 8000000 iterations: 12659.561 seconds